Molecule

ID:22326

General Information
Structure
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)
InChIKey
IPDOBVFESNNYEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1[nH]cc2
Isomeric Smiles
c1(c2[nH]ccc2ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5327892
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.23053919
LogD (pH = 7.4)
-1.6357408
Log P
1.7295908
Molar Refractivity
44.4007
Polarizability
17.859653
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation