Molecule

ID:63075

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9)
InChIKey
JJHVYGVVMBYCMQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)[nH]c(=O)c1
Isomeric Smiles
Oc1cc(cc(=O)[nH]1)C
Calculated Properties
JChem
Acid pKa
7.675441
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.39331636
LogD (pH = 7.4)
0.21154265
Log P
0.39620474
Molar Refractivity
43.6058
Polarizability
12.424553
Polar Surface Area
49.33
Rotatable Bonds
0
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