Molecule

ID:60989

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-7-2-4-8(5-3-7)13-11-14-9(12)6-10(16)15-11/h2-6H,1H3,(H4,12,13,14,15,16)
InChIKey
ZEASXONFDKRFFE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Nc1nc(N)cc(=O)[nH]1
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
11.192436
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4032948
LogD (pH = 7.4)
1.4106791
Log P
1.410837
Molar Refractivity
72.4587
Polarizability
22.700739
Polar Surface Area
79.51
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