Molecule

ID:12533

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
InChIKey
ZUPHXNBLQCSEIA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2
Isomeric Smiles
c12c3c([nH]c1C(NC(C2)C(=O)O)C)cccc3
Calculated Properties
JChem
Acid pKa
2.0252907
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7721173
LogD (pH = 7.4)
-0.780085
Log P
-0.77225995
Molar Refractivity
63.8283
Polarizability
26.043362
Polar Surface Area
65.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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