Molecule

ID:74698

General Information
Structure
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKey
YMRAQUVISUIUNK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc2c(o1)cccc2
Isomeric Smiles
n1c(oc2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.262656
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.07555974
LogD (pH = 7.4)
-1.65472
Log P
1.3351586
Molar Refractivity
43.5079
Polarizability
18.02673
Polar Surface Area
63.33
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