Molecule

ID:45619

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c13-11(10-2-1-7-14-10)15-8-9-3-5-12-6-4-9;/h1-2,7,9,12H,3-6,8H2;1H
InChIKey
PCSGHPZCDJTJLK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OCC1CCNCC1.Cl
Isomeric Smiles
C(=O)(c1occc1)OCC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0900924
LogD (pH = 7.4)
-1.6293209
Log P
1.1413283
Molar Refractivity
55.4486
Polarizability
21.649307
Polar Surface Area
51.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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