Molecule

ID:128866

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
InChIKey
DFMLULIEUUXXSA-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)c1ccc2c(c1)OCO2)NC
Isomeric Smiles
c1cc2OCOc2cc1C(=O)C(NC)CCC
Calculated Properties
JChem
Acid pKa
19.001863
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3489233
LogD (pH = 7.4)
1.3837194
Log P
2.1984327
Molar Refractivity
63.9809
Polarizability
25.419127
Polar Surface Area
47.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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