Molecule

ID:123130

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-8-10(7-11(15)16)12(17)14(13-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3,(H,15,16)
InChIKey
CFZCVUCORZBGAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]n(c1=O)c1ccccc1
Isomeric Smiles
c1(c(=O)n([nH]c1C)c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1522017
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.56832343
LogD (pH = 7.4)
-2.3482351
Log P
0.79675514
Molar Refractivity
72.7585
Polarizability
23.282948
Polar Surface Area
69.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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