Molecule

ID:45622

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₃
Molecular Mass
259.72922
Exact Mass
259.09752112
Charge
0
InChI
InChI=1S/C12H17NO3.ClH/c14-12(11-5-3-8-15-11)16-9-6-10-4-1-2-7-13-10;/h3,5,8,10,13H,1-2,4,6-7,9H2;1H
InChIKey
FKTMBEKHWYUYTF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(C(=O)OCCC2NCCCC2)occc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5888854
LogD (pH = 7.4)
-1.1313907
Log P
1.642659
Molar Refractivity
59.8762
Polarizability
23.483894
Polar Surface Area
51.47
Rotatable Bonds
5
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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