Molecule

ID:76433

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c1-11-8-3-2-6(5-9)4-7(8)10;/h2-4,10H,5,9H2,1H3;1H
InChIKey
IEVBKUSXLSVMOB-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(c(c1)O)OC.Cl
Isomeric Smiles
NCc1cc(c(cc1)OC)O.Cl
Calculated Properties
JChem
Acid pKa
9.979657
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2938094
LogD (pH = 7.4)
-1.0645893
Log P
0.2052234
Molar Refractivity
42.9755
Polarizability
16.812885
Polar Surface Area
55.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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