Molecule

ID:18345

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-4-17-9-5-6-11-10(7-9)12(13(15)16)8(2)14(11)3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKey
DGKXGJBXPMIZTK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c(C(=O)O)c(n2C)C
Isomeric Smiles
c1(c(n(c2c1cc(cc2)OCC)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3675396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23338415
LogD (pH = 7.4)
-1.0589292
Log P
2.3519647
Molar Refractivity
65.6589
Polarizability
25.742952
Polar Surface Area
51.46
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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