Molecule

ID:60712

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O
Molecular Mass
186.17014
Exact Mass
186.05416083
Charge
0
InChI
InChI=1S/C9H6N4O/c14-9-6-5-11-8-2-4-12-13(8)7(6)1-3-10-9/h1-5H,(H,10,14)
InChIKey
UZIKPIHZEPEKNM-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ccc2c1cnc1n2ncc1
Isomeric Smiles
c12c(n3c(nc1)ccn3)cc[nH]c2=O
Calculated Properties
JChem
Acid pKa
12.158939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.07604286
LogD (pH = 7.4)
-0.07604905
Log P
-0.07604235
Molar Refractivity
61.0289
Polarizability
18.049568
Polar Surface Area
59.29
Rotatable Bonds
0
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