Molecule
ID:124647
General Information
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-8(2)9-3-5-10(6-4-9)11-7-12(13)15-14-11/h3-8H,1-2H3,(H3,13,14,15)
InChIKey
KGXUXWIBKBBFHN-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1cc([nH]n1)N)C
Isomeric Smiles
c1c(n[nH]c1N)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
14.3223915
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.810654
LogD (pH = 7.4)
2.8158135
Log P
2.8158796
Molar Refractivity
62.6541
Polarizability
24.718962
Polar Surface Area
54.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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