Molecule

ID:118777

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c1-8-3-2-4-9(7-8)11-6-5-10(13(16)17)12(15)14-11/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey
BFUVPLKCVZCRES-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1cc(ccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.109475
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.010726082
LogD (pH = 7.4)
-1.6776618
Log P
1.4154309
Molar Refractivity
64.8439
Polarizability
23.727793
Polar Surface Area
66.4
Rotatable Bonds
2
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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