Molecule
ID:88641
General Information
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)7-4-6-5(10-7)2-1-3-9-6/h1-4,10H,(H,11,12)
InChIKey
KBHQUFPZXCNYKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)cccn2
Isomeric Smiles
n1c2c(ccc1)[nH]c(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0285494
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.024854
LogD (pH = 7.4)
-2.4878726
Log P
-0.19884756
Molar Refractivity
41.7493
Polarizability
16.983015
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...