Molecule

ID:90796

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2
InChIKey
ASNHSGGMNWXBEI-UHFFFAOYSA-N
Canonic Smiles
O=CC1CCCN1C(=O)OCc1ccccc1
Isomeric Smiles
N1(CCCC1C=O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.547508
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6979488
LogD (pH = 7.4)
1.6979488
Log P
1.6979488
Molar Refractivity
62.941
Polarizability
24.470201
Polar Surface Area
46.61
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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