Molecule

ID:14236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-6-3-7(2)10-8(4-6)11(14)9(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKey
IZUOQXWRSVPGRM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(=O)c(c[nH]2)C(=O)O
Isomeric Smiles
c12c([nH]cc(c1=O)C(=O)O)c(cc(c2)C)C
Calculated Properties
JChem
Acid pKa
5.9959273
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4469473
LogD (pH = 7.4)
1.3460809
Log P
2.5640159
Molar Refractivity
61.1754
Polarizability
21.974257
Polar Surface Area
66.4
Rotatable Bonds
1
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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