Molecule

ID:33460

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄O₂
Molecular Mass
272.30244
Exact Mass
272.12732577
Charge
0
InChI
InChI=1S/C14H16N4O2/c15-8-12-17-14(20-18-12)13(19)16-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7-8,15H2,(H,16,19)
InChIKey
HDKIXRPNAMOHCV-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C(=O)NC1CCCc2c1cccc2
Isomeric Smiles
c1(nc(no1)CN)C(=O)NC1c2c(CCC1)cccc2
Calculated Properties
JChem
Acid pKa
11.929342
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.17092784
LogD (pH = 7.4)
1.2743975
Log P
1.4627084
Molar Refractivity
74.9049
Polarizability
27.830677
Polar Surface Area
94.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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