Molecule

ID:31796

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-11-12-4-3-5-13(10-12)16-9-8-14-6-1-2-7-14/h3-5,10-11H,1-2,6-9H2
InChIKey
NBHXDQSTKBOKNO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OCCN1CCCC1
Isomeric Smiles
N1(CCOc2cc(C=O)ccc2)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.6429833
LogD (pH = 7.4)
1.1305181
Log P
1.9525189
Molar Refractivity
64.6653
Polarizability
24.744492
Polar Surface Area
29.54
Rotatable Bonds
5
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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