Molecule

ID:52673

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₃
Molecular Mass
190.15554
Exact Mass
190.03784206
Charge
0
InChI
InChI=1S/C9H6N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H,(H,12,13)(H,10,11,14)
InChIKey
JMRRYHBZGAQICA-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2ccccc2c(n1)C(=O)O
Isomeric Smiles
c12c([nH]c(=O)nc1C(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
2.3610866
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.016878
LogD (pH = 7.4)
-2.5427403
Log P
0.97410715
Molar Refractivity
48.7525
Polarizability
17.62624
Polar Surface Area
78.76
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