Molecule

ID:115053

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-7-4-5-8(2)10(6-7)11-9(3)14-15-12(11)13/h4-6H,1-3H3,(H3,13,14,15)
InChIKey
VNYVWJORCPQSOQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1c(C)n[nH]c1N)C
Isomeric Smiles
c1(c2c(ccc(c2)C)C)c([nH]nc1C)N
Calculated Properties
JChem
Acid pKa
14.873903
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3234823
LogD (pH = 7.4)
2.342979
Log P
2.343233
Molar Refractivity
63.5092
Polarizability
24.555574
Polar Surface Area
54.7
Rotatable Bonds
0
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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