Molecule

ID:13258

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6,11,14H,1-2,5,7-9H2
InChIKey
GSKKKMLEVJZIAD-UHFFFAOYSA-N
Canonic Smiles
C1COC(C1)CNCc1ccc2c(c1)OCO2
Isomeric Smiles
c1(cc2c(cc1)OCO2)CNCC1CCCO1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4896739
LogD (pH = 7.4)
-0.06017854
Log P
1.5734172
Molar Refractivity
63.3276
Polarizability
25.329758
Polar Surface Area
39.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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