Molecule

ID:87978

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-5-6-4-8(12-9-6)7-2-1-3-11-7/h1-4,10H,5H2
InChIKey
NBBDGNIUCJFJPO-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)c1ccco1
Isomeric Smiles
o1cccc1c1cc(no1)CO
Calculated Properties
JChem
Acid pKa
13.656724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.27938643
LogD (pH = 7.4)
0.27938622
Log P
0.27938646
Molar Refractivity
41.1983
Polarizability
16.61836
Polar Surface Area
59.4
Rotatable Bonds
2
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