Molecule

ID:71034

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2
InChIKey
OAKHYPNVCUHASC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(=O)C=C1)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)C=CC(=O)CC1
Calculated Properties
JChem
Acid pKa
19.005716
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9596081
LogD (pH = 7.4)
1.9596081
Log P
1.9596081
Molar Refractivity
63.1947
Polarizability
24.225424
Polar Surface Area
46.61
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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