Molecule

ID:40610

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃
Molecular Mass
237.2997
Exact Mass
237.1265975
Charge
0
InChI
InChI=1S/C15H15N3/c1-18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15/h2-4,8,10,17H,5-7H2,1H3
InChIKey
HNOKHIURIJOQKM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C)C#N
Calculated Properties
JChem
Acid pKa
15.92352
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.58812255
LogD (pH = 7.4)
1.159187
Log P
2.305278
Molar Refractivity
74.2778
Polarizability
29.1235
Polar Surface Area
42.82
Rotatable Bonds
1
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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