Molecule

ID:35985

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-3-7-17-12-6-4-5-10-9(12)8-11(14-10)13(15)16-2/h4-6,8,14H,3,7H2,1-2H3
InChIKey
CZSTZWSPLKZBBH-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc2c1cc([nH]2)C(=O)OC
Isomeric Smiles
c1ccc2[nH]c(cc2c1OCCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.469441
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7171445
LogD (pH = 7.4)
2.7171125
Log P
2.717145
Molar Refractivity
64.7831
Polarizability
26.164106
Polar Surface Area
51.32
Rotatable Bonds
5
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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