Molecule

ID:42622

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-9-7-12(8-16)10(2)15(9)13-5-3-11(4-6-13)14(17)18/h3-8H,1-2H3,(H,17,18)
InChIKey
GPYVXQQXXCPCGK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ccc(cc1)C(=O)O)C
Isomeric Smiles
n1(c(cc(c1C)C=O)C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.6828985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9041006
LogD (pH = 7.4)
-0.8909323
Log P
1.7822
Molar Refractivity
79.95
Polarizability
26.057087
Polar Surface Area
59.3
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
No Data Available
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Molecule Details
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References
Bioactivity
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