Molecule

ID:57266

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O
Molecular Mass
244.29234
Exact Mass
244.13241115
Charge
0
InChI
InChI=1S/C13H16N4O/c1-10(18)16-12-4-7-17(8-5-12)13-11(9-14)3-2-6-15-13/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,18)
InChIKey
VNMOPYDCRCHUID-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1N1CCC(CC1)NC(=O)C
Isomeric Smiles
c1(N2CCC(NC(=O)C)CC2)c(C#N)cccn1
Calculated Properties
JChem
Acid pKa
14.370884
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.34326625
LogD (pH = 7.4)
0.34418362
Log P
0.34419537
Molar Refractivity
69.1904
Polarizability
25.7825
Polar Surface Area
69.02
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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