Molecule

ID:59266

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O
Molecular Mass
174.15944
Exact Mass
174.05416083
Charge
0
InChI
InChI=1S/C8H6N4O/c13-5-6-2-1-3-7(4-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChIKey
GWZICMAGCVWLAY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)c1n[nH]nn1
Isomeric Smiles
c1(nn[nH]n1)c1cc(C=O)ccc1
Calculated Properties
JChem
Acid pKa
7.4422007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6555879
LogD (pH = 7.4)
1.3908818
Log P
1.6603814
Molar Refractivity
60.0042
Polarizability
17.565262
Polar Surface Area
71.53
Rotatable Bonds
2
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