Molecule

ID:117073

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-9-3-5-10(6-4-9)11-7-14-12(15-11)8-13-2/h3-7,13H,8H2,1-2H3,(H,14,15)
InChIKey
KWGOVLASVBWYCU-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]cc(n1)c1ccc(cc1)C
Isomeric Smiles
n1c(c[nH]c1CNC)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
13.017108
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.52383614
LogD (pH = 7.4)
1.2064222
Log P
2.032788
Molar Refractivity
61.3932
Polarizability
25.142366
Polar Surface Area
40.71
Rotatable Bonds
3
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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