Molecule

ID:31312

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-15-7-6-10(14-15)11(16)13-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,16)
InChIKey
KWYAUSLUAUUAOB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)NC(=O)c1ccn(n1)C
Isomeric Smiles
c1(nn(cc1)C)C(=O)Nc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
11.471931
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0428427
LogD (pH = 7.4)
1.0497901
Log P
1.0499151
Molar Refractivity
74.8233
Polarizability
22.664137
Polar Surface Area
72.94
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