Molecule

ID:33600

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
DEEIJRMZDVOOAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccc(cc1)C
Isomeric Smiles
n1c(noc1CCC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.4255433
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.546276
LogD (pH = 7.4)
-0.22631712
Log P
2.6545398
Molar Refractivity
72.4604
Polarizability
23.537603
Polar Surface Area
76.22
Rotatable Bonds
4
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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