Compound Summary for: CID 60712

Molecular Formula: C14H9ClN2O3S   Molecular Weight: 320.75086   InChIKey: IZSFDUMVCVVWKW-UHFFFAOYSA-N
Compound Information
CID 60712
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 320.75086 [g/mol]
Molecular FormulaC14H9ClN2O3S
XLogP3-AA3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count2
Exact Mass320.002241
MonoIsotopic Mass320.002241
Topological Polar Surface Area114
Heavy Atom Count21
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count2
Feature 3D Ring Count3
Effective Rotor Count3
Conformer Sampling RMSD0.6
CID Conformer Count38
Descriptors
IUPAC Name5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide
InChIInChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)
InChIKeyIZSFDUMVCVVWKW-UHFFFAOYSA-N
Canonical SMILESC1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O
Isomeric SMILESC1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O
Old Version Substance Information