Molecule

ID:17287

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-7-4-8(2)12(13)10(5-7)11-6-9(3)14-15-11/h4-6H,13H2,1-3H3,(H,14,15)
InChIKey
PBEDLLCNBBRBHG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)c1[nH]nc(c1)C)N
Isomeric Smiles
c1(c2cc(n[nH]2)C)c(c(cc(c1)C)C)N
Calculated Properties
JChem
Acid pKa
14.210758
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1593227
LogD (pH = 7.4)
2.1737564
Log P
2.1739433
Molar Refractivity
64.1334
Polarizability
24.552954
Polar Surface Area
54.7
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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