Molecule

ID:68826

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
InChIKey
ZLIBICFPKPWGIZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)Nc1ccccc1
Isomeric Smiles
c1(nc(cc(n1)C)C)Nc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.43
LogD (pH = 5.5)
2.43
Log P
2.43
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.44
Polar Surface Area
37.81
Polarizability
22.51
Molar Refractivity
60.34
LOG S
-2.91
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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