Molecule

ID:86832

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-12(16)17-11-5-4-9-15-10-8-13-6-2-3-7-14(13)15/h2-3,6-8,10H,4-5,9,11H2,1H3
InChIKey
BJRYZUSCBWIVMY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCCCn1ccc2c1cccc2
Isomeric Smiles
n1(ccc2ccccc12)CCCCOC(=O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6240296
LogD (pH = 7.4)
2.6240296
Log P
2.6240296
Molar Refractivity
66.995
Polarizability
27.285034
Polar Surface Area
31.23
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
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References
Bioactivity
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