Molecule

ID:45616

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClNO₃
Molecular Mass
231.67606
Exact Mass
231.06622099
Charge
0
InChI
InChI=1S/C10H13NO3.ClH/c12-10(9-2-1-7-13-9)14-8-3-5-11-6-4-8;/h1-2,7-8,11H,3-6H2;1H
InChIKey
UJEDBFZQZFLDNC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OC1CCNCC1.Cl
Isomeric Smiles
C(=O)(c1occc1)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5391204
LogD (pH = 7.4)
-1.8493963
Log P
0.6807276
Molar Refractivity
50.6306
Polarizability
19.816612
Polar Surface Area
51.47
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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