Molecule

ID:116407

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c13-12-10-7-4-8-11(10)14-15(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,13H2
InChIKey
VUBNLJXWVXGFSH-UHFFFAOYSA-N
Canonic Smiles
Nc1n(nc2c1CCC2)c1ccccc1
Isomeric Smiles
n1(c(c2c(n1)CCC2)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1933775
LogD (pH = 7.4)
2.2009337
Log P
2.201031
Molar Refractivity
60.8308
Polarizability
23.192541
Polar Surface Area
43.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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