Molecule

ID:115661

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13(15)16)14(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKey
UUOJFUONBLNEEP-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Cn1cccc(c1=O)C(=O)O
Isomeric Smiles
c1(c(=O)n(Cc2cc(ccc2)C)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.226968
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7724787
LogD (pH = 7.4)
-0.9492515
Log P
2.0656755
Molar Refractivity
68.6701
Polarizability
25.494547
Polar Surface Area
57.61
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
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Molecule Details
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References
Bioactivity
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