Molecule

ID:42238

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-1-2-7-9-3-4-10(7)5-6/h1-5H,(H,11,12)
InChIKey
ONOJJCTXSDBVSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2n(c1)ccn2
Isomeric Smiles
c1(cn2c(ncc2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7528296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9006678
LogD (pH = 7.4)
-1.5374498
Log P
-0.8864775
Molar Refractivity
43.1926
Polarizability
15.654752
Polar Surface Area
54.6
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