Molecule

ID:56993

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-8-5-9-3-2-4-15-7-11(14(17)18)13(16)10(6-8)12(9)15/h5-7H,2-4H2,1H3,(H,17,18)
InChIKey
XNPKFSCSMWRSDJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2CCCn3c2c(c1)c(=O)c(c3)C(=O)O
Isomeric Smiles
c1(cc2c3c(c1)c(=O)c(cn3CCC2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
6.2497315
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2998846
LogD (pH = 7.4)
1.1928374
Log P
2.370984
Molar Refractivity
68.2796
Polarizability
24.92325
Polar Surface Area
57.61
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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