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ZINC02660527,,, :Molecular Weight332.756663 [g/mol]Molecular Formula

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摘 要:ZINC02660527,,, :Molecular Weight332.756663 [g/mol]Molecular FormulaC17H14ClFN2O2XLogP3.8H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count3Tautomer Count7Exact Mass332.072784MonoIsotopic Mass332.072784Topological Polar Surface Area49.4Heavy Atom Co
[Synonyms]
ZINC02660527


Properties Computed from Structure:Molecular Weight332.756663 [g/mol]Molecular FormulaC17H14ClFN2O2XLogP3.8H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count3Tautomer Count7Exact Mass332.072784MonoIsotopic Mass332.072784Topological Polar Surface Area49.4Heavy Atom Count23Formal Charge0Complexity476Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (3R)-1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)amino]pyrrolidine-2,
5-dione
Canonical SMILES: CC1=CC(=CC=C1)NC2CC(=O)N(C2=O)C3=CC(=C(C=C3)F)Cl
Isomeric SMILES: CC1=CC(=CC=C1)N[C@@H]2CC(=O)N(C2=O)C3=CC(=C(C=C3)F)Cl
InChI: InChI=1/C17H14ClFN2O2/c1-10-3-2-4-11(7-10)20-15-9-16(22)21(17(15)23)12-
5-6-14(19)13(18)8-12/h2-8,15,20H,9H2,1H3/t15-/m1/s1


Compound Info:CID: 2124381  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 606 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 37087740 - External ID: 1592304
   ZINC ( 1 )
SID: 2528028 - External ID: ZINC02660527

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2528028 - External ID: ZINC02660527

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2124381Molecular Weight332.756663 [g/mol]Molecular FormulaC17H14ClFN2O2XLogP3.8H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02660527,,,   :Molecular Weight332.756663 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight332.756663 [g/mol]
Molecular FormulaC17H14ClFN2O2
XLogP3.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count7
Exact Mass332.072784
MonoIsotopic Mass332.072784
Topological Polar Surface Area49.4
Heavy Atom Count23
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3R)-1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)amino]pyrrolidine-2,
5-dione
Canonical SMILES: CC1=CC(=CC=C1)NC2CC(=O)N(C2=O)C3=CC(=C(C=C3)F)Cl
Isomeric SMILES: CC1=CC(=CC=C1)N[C@@H]2CC(=O)N(C2=O)C3=CC(=C(C=C3)F)Cl
InChI: InChI=1/C17H14ClFN2O2/c1-10-3-2-4-11(7-10)20-15-9-16(22)21(17(15)23)12-
5-6-14(19)13(18)8-12/h2-8,15,20H,9H2,1H3/t15-/m1/s1

 
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