Molecule

ID:125357

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3
InChIKey
XKEVWMVUIDDRMC-UHFFFAOYSA-N
Canonic Smiles
CC(NC(Cc1ccc2c(c1)OCO2)C)C
Isomeric Smiles
c1c2c(ccc1CC(C)NC(C)C)OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5968987
LogD (pH = 7.4)
-0.108642586
Log P
2.6334474
Molar Refractivity
63.4141
Polarizability
25.28873
Polar Surface Area
30.49
Rotatable Bonds
4
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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