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ZINC00939231,ST5183339,MLS-0067128.0001, 3-chloro-1-(3,4-dichloropheny

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摘 要:ZINC00939231,ST5183339,MLS-0067128.0001, 3-chloro-1-(3,4-dichlorophenyl)-4-(phenylamino)pyrrole-2,5-dione,Canonical SMILES: C1=CC=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)Cl,InChI: InChI=1/C16H9Cl3N2O2/c17-11-7-6-10(8-12(11)18)21-15(22)13(19)14(1
[Synonyms]
ZINC00939231
ST5183339
MLS-0067128.0001

[Structure]
ZINC00939231,ST5183339,MLS-0067128.0001, 3-chloro-1-(3,4-dichloropheny

[ Properties Computed from Structure]
Molecular Weight367.61386 [g/mol]
Molecular FormulaC16H9Cl3N2O2
XLogP4.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count3
Exact Mass365.972961
MonoIsotopic Mass365.972961
Topological Polar Surface Area49.4
Heavy Atom Count23
Formal Charge0
Complexity531
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-chloro-1-(3,4-dichlorophenyl)-4-(phenylamino)pyrrole-2,5-dione
Canonical SMILES: C1=CC=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)Cl
InChI: InChI=1/C16H9Cl3N2O2/c17-11-7-6-10(8-12(11)18)21-15(22)13(19)14(16(21)
23)20-9-4-2-1-3-5-9/h1-8,20H

 
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