Molecule

ID:5853

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
InChIKey
FTGZPMFPUDKJBX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1c(C)cc(=O)n2C)OC
Isomeric Smiles
O=c1n(C)c2c(OC)ccc(OC)c2c(C)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4452604
LogD (pH = 7.4)
1.4452605
Log P
1.4452605
Molar Refractivity
65.6035
Polarizability
24.873
Polar Surface Area
38.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.71
LOG S
-2.01
Solubility (Water)
2.29e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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