Molecule

ID:13263

General Information
Structure
Molecular Formula
C₁₄H₂₁NO₃
Molecular Mass
251.32144
Exact Mass
251.15214354
Charge
0
InChI
InChI=1S/C14H21NO3/c1-16-13-6-5-11(8-14(13)17-2)9-15-10-12-4-3-7-18-12/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
InChIKey
ZPKUANIUQZWSSL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNCC2CCCO2)ccc1OC
Isomeric Smiles
c1c(c(cc(c1)CNCC1CCCO1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4382541
LogD (pH = 7.4)
-0.027664876
Log P
1.6348411
Molar Refractivity
70.4871
Polarizability
27.898735
Polar Surface Area
39.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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