Molecule

ID:127373

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
InChIKey
YERSNXHEOIYEGX-UHFFFAOYSA-N
Canonic Smiles
CCNC(C(=O)c1ccc2c(c1)OCO2)CC
Isomeric Smiles
c1c2OCOc2ccc1C(=O)C(CC)NCC
Calculated Properties
JChem
Acid pKa
19.121267
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47904825
LogD (pH = 7.4)
1.2500594
Log P
2.110672
Molar Refractivity
64.1285
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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