Molecule

ID:60994

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-7-4-2-3-5-8(7)13-11-14-9(12)6-10(16)15-11/h2-6H,1H3,(H4,12,13,14,15,16)
InChIKey
KUEFIAKEAKVWCV-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)Nc1ccccc1C
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)Nc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
11.191755
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4013534
LogD (pH = 7.4)
1.4106541
Log P
1.410837
Molar Refractivity
72.4587
Polarizability
22.701668
Polar Surface Area
79.51
Rotatable Bonds
2
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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