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ZINC02775362,,, :Molecular Weight304.316183 [g/mol]Molecular Formula

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摘 要:ZINC02775362,,, :Molecular Weight304.316183 [g/mol]Molecular FormulaC16H17FN2O3XLogP2.3H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count5Tautomer Count3Exact Mass304.122321MonoIsotopic Mass304.122321Topological Polar Surface Area67.4Heavy Atom Coun
[Synonyms]
ZINC02775362


Properties Computed from Structure:Molecular Weight304.316183 [g/mol]Molecular FormulaC16H17FN2O3XLogP2.3H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count5Tautomer Count3Exact Mass304.122321MonoIsotopic Mass304.122321Topological Polar Surface Area67.4Heavy Atom Count22Formal Charge0Complexity470Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(E)-but-2-enyl]
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,
3-diazinane-5-carboxylate
Canonical SMILES: CC=CCOC(=O)C1C(NC(=O)NC1=C)C2=CC=C(C=C2)F
Isomeric SMILES: C\C=C\COC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC=C(C=C2)F
InChI: InChI=1/C16H17FN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-
12(17)8-6-11/h3-8,13-14H,2,9H2,1H3,(H2,18,19,21)/b4-3+/t13-,
14+/m0/s1/f/h18-19H


Compound Info:CID: 2170181  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 367 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29423012 - External ID: 1622038
   ZINC ( 1 )
SID: 2573937 - External ID: ZINC02775362

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2573937 - External ID: ZINC02775362

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2170181Molecular Weight304.316183 [g/mol]Molecular FormulaC16H17FN2O3XLogP2.3H-Bond Donor2H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02775362,,,   :Molecular Weight304.316183 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight304.316183 [g/mol]
Molecular FormulaC16H17FN2O3
XLogP2.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass304.122321
MonoIsotopic Mass304.122321
Topological Polar Surface Area67.4
Heavy Atom Count22
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(E)-but-2-enyl]
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,
3-diazinane-5-carboxylate
Canonical SMILES: CC=CCOC(=O)C1C(NC(=O)NC1=C)C2=CC=C(C=C2)F
Isomeric SMILES: C\C=C\COC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC=C(C=C2)F
InChI: InChI=1/C16H17FN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-
12(17)8-6-11/h3-8,13-14H,2,9H2,1H3,(H2,18,19,21)/b4-3+/t13-,
14+/m0/s1/f/h18-19H

 
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