Molecule

ID:75807

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c1-10-6-4-3-5-7(11-2)8(6)9;/h3-5H,9H2,1-2H3;1H
InChIKey
OSGARCFCWYJUTE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1N)OC.Cl
Isomeric Smiles
Nc1c(cccc1OC)OC.Cl
Calculated Properties
JChem
Acid pKa
19.999077
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.79065996
LogD (pH = 7.4)
0.82847303
Log P
0.82897735
Molar Refractivity
43.6848
Polarizability
16.506649
Polar Surface Area
44.48
Rotatable Bonds
2
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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