Compound Summary for: CID 6931228

Molecular Formula: C10H6NO3-   Molecular Weight: 188.15954   InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-M
Compound Information
CID 6931228
Create Date: 2006-07-28
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 188.15954 [g/mol]
Molecular FormulaC10H6NO3-
XLogP32.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass188.034768
MonoIsotopic Mass188.034768
Topological Polar Surface Area84.2
Heavy Atom Count14
Formal Charge-1
Complexity286
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count1
Feature 3D Anion Count1
Feature 3D Ring Count1
Effective Rotor Count2
Conformer Sampling RMSD0.6
CID Conformer Count3
Descriptors
IUPAC Name(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/p-1/b8-5+
InChIKeyAFVLVVWMAFSXCK-VMPITWQZSA-M
Canonical SMILESC1=CC(=CC=C1C=C(C#N)C(=O)[O-])O
Isomeric SMILESC1=CC(=CC=C1/C=C(\C#N)/C(=O)[O-])O
Old Version Substance Information