Molecule

ID:125118

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₂
Molecular Mass
235.32204
Exact Mass
235.15722892
Charge
0
InChI
InChI=1S/C14H21NO2/c1-3-5-12(15-4-2)8-11-6-7-13-14(9-11)17-10-16-13/h6-7,9,12,15H,3-5,8,10H2,1-2H3
InChIKey
YIJZJPAWMJJXQD-UHFFFAOYSA-N
Canonic Smiles
CCCC(Cc1ccc2c(c1)OCO2)NCC
Isomeric Smiles
c1c2c(ccc1CC(CCC)NCC)OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.047860716
LogD (pH = 7.4)
0.40211406
Log P
3.1839633
Molar Refractivity
68.1203
Polarizability
27.132313
Polar Surface Area
30.49
Rotatable Bonds
6
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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