Molecule

ID:76773

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₆
Molecular Mass
254.29046
Exact Mass
254.12799448
Charge
0
InChI
InChI=1S/C13H14N6/c1-18(2)10-15-13-12(8-14)16-17-19(13)9-11-6-4-3-5-7-11/h3-7,10H,9H2,1-2H3
InChIKey
MZMCHUTUNVOTQR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nnn(c1/N=C/N(C)C)Cc1ccccc1
Isomeric Smiles
n1nc(c(n1Cc1ccccc1)/N=C/N(C)C)C#N
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.44822377
LogD (pH = 7.4)
1.5759485
Log P
1.6822186
Molar Refractivity
85.3883
Polarizability
26.835722
Polar Surface Area
70.1
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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