Molecule

ID:60990

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c1-17-8-4-2-7(3-5-8)13-11-14-9(12)6-10(16)15-11/h2-6H,1H3,(H4,12,13,14,15,16)
InChIKey
DSMQEMMXWXWKGR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1nc(N)cc(=O)[nH]1
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.192511
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.7349357
LogD (pH = 7.4)
0.73962146
Log P
0.7397444
Molar Refractivity
73.8807
Polarizability
23.476482
Polar Surface Area
88.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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