Molecule

ID:45623

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClNO₃
Molecular Mass
231.67606
Exact Mass
231.06622099
Charge
0
InChI
InChI=1S/C10H13NO3.ClH/c12-10(9-2-1-5-13-9)14-7-8-3-4-11-6-8;/h1-2,5,8,11H,3-4,6-7H2;1H
InChIKey
RWKQNOAMDZFDFV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OCC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1occc1)OCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5021584
LogD (pH = 7.4)
-2.3953562
Log P
0.7383164
Molar Refractivity
50.7488
Polarizability
19.816637
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
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Molecule Details
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References
Bioactivity
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