Molecule

ID:18121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-14-11(12(15)16)7-10(13-14)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16)
InChIKey
SJOBKJSBBATDEB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1ccc(cc1)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2781413
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.35550007
LogD (pH = 7.4)
-1.577823
Log P
1.8540944
Molar Refractivity
73.3225
Polarizability
24.694967
Polar Surface Area
64.35
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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