Molecule

ID:120311

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8(2)14-7-11(13(15)16)10-6-9(17-3)4-5-12(10)14/h4-8H,1-3H3,(H,15,16)
InChIKey
CIVUJVZZBGSUDY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(cn2C(C)C)C(=O)O
Isomeric Smiles
c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5467844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6223245
LogD (pH = 7.4)
-0.79190016
Log P
2.5689785
Molar Refractivity
64.928
Polarizability
25.82183
Polar Surface Area
51.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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