Molecule

ID:45379

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-9-8-11(14)2-3-12(9)16-13(17)10-4-6-15-7-5-10/h2-8H,14H2,1H3,(H,16,17)
InChIKey
OOVQOCISTLOJHL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C)NC(=O)c1ccncc1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.489611
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5180893
LogD (pH = 7.4)
1.531773
Log P
1.5319536
Molar Refractivity
69.1762
Polarizability
24.941792
Polar Surface Area
68.01
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