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ZINC03287813,,, :Molecular Weight389.807983 [g/mol]Molecular Formula

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摘 要:ZINC03287813,,, :Molecular Weight389.807983 [g/mol]Molecular FormulaC19H17ClFN3O3XLogP2.7H-Bond Donor3H-Bond Acceptor4Rotatable Bond Count4Tautomer Count6Exact Mass389.094247MonoIsotopic Mass389.094247Topological Polar Surface Area79.5Heavy Atom Co
[Synonyms]
ZINC03287813


Properties Computed from Structure:Molecular Weight389.807983 [g/mol]Molecular FormulaC19H17ClFN3O3XLogP2.7H-Bond Donor3H-Bond Acceptor4Rotatable Bond Count4Tautomer Count6Exact Mass389.094247MonoIsotopic Mass389.094247Topological Polar Surface Area79.5Heavy Atom Count27Formal Charge0Complexity591Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (4R,
5R)-4-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-
1,3-diazinane-5-carboxamide
Canonical SMILES: COC1=CC=CC=C1NC(=O)C2C(NC(=O)NC2=C)C3=C(C=CC=C3Cl)F
Isomeric SMILES: COC1=CC=CC=C1NC(=O)[C@@H]2[C@@H](NC(=O)NC2=C)C3=C(C=CC=C3Cl)F
InChI: InChI=1/C19H17ClFN3O3/c1-10-15(18(25)23-13-8-3-4-9-14(13)27-2)17(24-19
(26)22-10)16-11(20)6-5-7-12(16)21/h3-9,15,17H,1H2,2H3,(H,23,25)(H2,22,
24,26)/t15-,17+/m0/s1/f/h22-24H


Compound Info:CID: 2403334  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 121 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30605288 - External ID: 1794743
   ZINC ( 1 )
SID: 2817999 - External ID: ZINC03287813

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2817999 - External ID: ZINC03287813

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2403334Molecular Weight389.807983 [g/mol]Molecular FormulaC19H17ClFN3O3XLogP2.7H-Bond Donor3H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC03287813,,,   :Molecular Weight389.807983 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight389.807983 [g/mol]
Molecular FormulaC19H17ClFN3O3
XLogP2.7
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count6
Exact Mass389.094247
MonoIsotopic Mass389.094247
Topological Polar Surface Area79.5
Heavy Atom Count27
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4R,
5R)-4-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-
1,3-diazinane-5-carboxamide
Canonical SMILES: COC1=CC=CC=C1NC(=O)C2C(NC(=O)NC2=C)C3=C(C=CC=C3Cl)F
Isomeric SMILES: COC1=CC=CC=C1NC(=O)[C@@H]2[C@@H](NC(=O)NC2=C)C3=C(C=CC=C3Cl)F
InChI: InChI=1/C19H17ClFN3O3/c1-10-15(18(25)23-13-8-3-4-9-14(13)27-2)17(24-19
(26)22-10)16-11(20)6-5-7-12(16)21/h3-9,15,17H,1H2,2H3,(H,23,25)(H2,22,
24,26)/t15-,17+/m0/s1/f/h22-24H

 
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