Molecule

ID:20807

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClNO₃
Molecular Mass
295.76132
Exact Mass
295.09752112
Charge
0
InChI
InChI=1S/C15H17NO3.ClH/c17-15-4-2-12-1-3-13(9-14(12)19-15)18-10-11-5-7-16-8-6-11;/h1-4,9,11,16H,5-8,10H2;1H
InChIKey
PKBKOJAMLNVAJH-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc2c(o1)cc(cc2)OCC1CCNCC1.Cl
Isomeric Smiles
N1CCC(CC1)COc1ccc2c(c1)oc(=O)cc2.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5013735
LogD (pH = 7.4)
-1.0406028
Log P
1.7300473
Molar Refractivity
72.9862
Polarizability
28.219608
Polar Surface Area
47.56
Rotatable Bonds
3
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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