Molecule

ID:21788

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,15,16)(H,17,18)
InChIKey
FXJMMPAVUBUMAD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc2c1cccc2)CCC(=O)O
Isomeric Smiles
c1(NC(=O)CCC(=O)O)c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
4.4513426
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9408834
LogD (pH = 7.4)
-0.82260674
Log P
2.0252957
Molar Refractivity
68.2645
Polarizability
26.902277
Polar Surface Area
66.4
Rotatable Bonds
4
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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