Molecule
ID:124715
General Information
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c13-10-8-12(16)15-11(14-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
InChIKey
GWHKMKIYHGRORS-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(CCc2ccccc2)[nH]c(=O)c1
Isomeric Smiles
n1c(cc(=O)[nH]c1CCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.4638
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2617214
LogD (pH = 7.4)
1.2685043
Log P
1.2686251
Molar Refractivity
71.6086
Polarizability
23.400417
Polar Surface Area
67.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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