Molecule

ID:4932

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
InChIKey
MUKAGFLFIMVSQN-UHFFFAOYSA-N
Canonic Smiles
Nc1ncccc1NCc1ccccc1
Isomeric Smiles
Nc1ncccc1NCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4590473
LogD (pH = 7.4)
1.5427557
Log P
1.7183563
Molar Refractivity
63.7214
Polarizability
23.158686
Polar Surface Area
50.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.62
LOG S
-2.48
Solubility (Water)
6.56e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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