Molecule

ID:48447

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃
Molecular Mass
227.30488
Exact Mass
227.14224756
Charge
0
InChI
InChI=1S/C14H17N3/c1-17(11-12-6-3-2-4-7-12)14-13(10-15)8-5-9-16-14/h2-9H,10-11,15H2,1H3
InChIKey
PRKJIFJPSQDOMC-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N(Cc1ccccc1)C
Isomeric Smiles
c1(N(Cc2ccccc2)C)c(CN)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5543839
LogD (pH = 7.4)
0.9610595
Log P
2.3083162
Molar Refractivity
71.7292
Polarizability
27.245268
Polar Surface Area
42.15
Rotatable Bonds
4
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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