Molecule

ID:64467

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)(H,11,12)
InChIKey
WBCWIQCXHSXMDH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1[nH]nc2
Isomeric Smiles
c1(c2[nH]ncc2ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5115
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0270891
LogD (pH = 7.4)
-2.4181018
Log P
0.9538906
Molar Refractivity
43.3293
Polarizability
16.96968
Polar Surface Area
65.98
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