Molecule

ID:33907

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c13-8-10-2-1-5-15-12(10)16-6-3-9(4-7-16)11(14)17/h1-2,5,9H,3-4,6-7H2,(H2,14,17)
InChIKey
FWUQIBARTSKYEM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1N1CCC(CC1)C(=O)N
Isomeric Smiles
c1(N2CCC(C(=O)N)CC2)c(C#N)cccn1
Calculated Properties
JChem
Acid pKa
14.847047
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.57940906
LogD (pH = 7.4)
0.5803273
Log P
0.580339
Molar Refractivity
64.5689
Polarizability
23.946
Polar Surface Area
83.01
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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