Molecule

ID:48451

General Information
Structure
Molecular Formula
C₁₄H₁₅N₃
Molecular Mass
225.289
Exact Mass
225.1265975
Charge
0
InChI
InChI=1S/C14H15N3/c15-10-12-5-3-8-16-14(12)17-9-7-11-4-1-2-6-13(11)17/h1-6,8H,7,9-10,15H2
InChIKey
VYJNMKUIENWOAI-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N1CCc2c1cccc2
Isomeric Smiles
N1(c2c(CN)cccn2)c2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5369774
LogD (pH = 7.4)
1.0544288
Log P
2.1792898
Molar Refractivity
69.3805
Polarizability
26.42303
Polar Surface Area
42.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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