Molecule

ID:34851

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
InChIKey
PLVPPLCLBIEYEA-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(/C=C/C(=O)O)c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-0.53
LogD (pH = 5.5)
1.25
Log P
2.23
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.56
Polar Surface Area
53.09
Polarizability
19.34
Molar Refractivity
54.15
LOG S
-2.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation