Molecule

ID:124323

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c1-15-12(16)9-6-13-10-4-3-7(17-2)5-8(10)11(9)14-15/h3-6,14H,1-2H3
InChIKey
JYANRFCXGWKWTG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1[nH]n(c(=O)c1cn2)C
Isomeric Smiles
c12c(c(=O)n([nH]1)C)cnc1c2cc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.597228
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8241848
LogD (pH = 7.4)
1.8264736
Log P
1.8265028
Molar Refractivity
64.0402
Polarizability
24.532745
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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