Molecule

ID:35989

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8(2)17-10-4-5-11-9(6-10)7-12(14-11)13(15)16-3/h4-8,14H,1-3H3
InChIKey
IJFTXEWKRQOJCV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ccc(c2)OC(C)C
Isomeric Smiles
c1(ccc2[nH]c(cc2c1)C(=O)OC)OC(C)C
Calculated Properties
JChem
Acid pKa
11.576289
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6111972
LogD (pH = 7.4)
2.6111722
Log P
2.6111977
Molar Refractivity
64.6779
Polarizability
26.160126
Polar Surface Area
51.32
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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