Molecule

ID:28241

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12(9-4-1-2-5-9)14-11-7-3-6-10(8-11)13(16)17/h3,6-9H,1-2,4-5H2,(H,14,15)(H,16,17)
InChIKey
ANRXMHUNVMNJAO-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(Nc1cc(C(=O)O)ccc1)C1CCCC1
Calculated Properties
JChem
Acid pKa
3.9195995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.95066315
LogD (pH = 7.4)
-0.6658825
Log P
2.5374727
Molar Refractivity
64.7784
Polarizability
24.186178
Polar Surface Area
66.4
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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