Molecule

ID:37535

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-9-5-4-6-12(7-9)16-11(3)13(8-14)10(2)15-16/h4-7H,8,14H2,1-3H3
InChIKey
TWPJZJCHCXRZAU-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)nn(c1C)c1cccc(c1)C
Isomeric Smiles
c1(c(c(nn1c1cccc(c1)C)C)CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.88890284
LogD (pH = 7.4)
0.38708302
Log P
2.0291855
Molar Refractivity
67.6755
Polarizability
26.100355
Polar Surface Area
43.84
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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