Molecule

ID:68067

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-1-2-10-5-9-4-7(10)3-6/h1-5H,(H,11,12)
InChIKey
GMBMIWBXIHLWDP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn2c(c1)cnc2
Isomeric Smiles
c12cc(ccn1cnc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1623793
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7511273
LogD (pH = 7.4)
-0.8793514
Log P
-0.7561146
Molar Refractivity
43.5929
Polarizability
16.300621
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