Molecule

ID:44086

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
CSYWJMQGCVHNCY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nnn(c1C)Cc1ccccc1
Isomeric Smiles
c1(nnn(c1C)Cc1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
14.193426
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8877617
LogD (pH = 7.4)
1.8877622
Log P
1.8877623
Molar Refractivity
73.1115
Polarizability
23.12136
Polar Surface Area
47.78
Rotatable Bonds
3
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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