Molecule

ID:53310

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c13-12-15-9-6-8(7-4-2-1-3-5-7)14-10(9)11(17)16-12/h1-6,14H,(H3,13,15,16,17)
InChIKey
RUXXEJGBWXSYIP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc([nH]c2c(n1)O)c1ccccc1
Isomeric Smiles
c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)N
Calculated Properties
JChem
Acid pKa
12.764263
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2422254
LogD (pH = 7.4)
2.2423236
Log P
2.2423265
Molar Refractivity
65.3913
Polarizability
26.484148
Polar Surface Area
87.82
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