Molecule

ID:123979

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4,10H,5-6,9H2;1H
InChIKey
UXSSTDOZPRSAKX-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1)N.Cl
Isomeric Smiles
c1(N)ccc(cc1)OCCO.Cl
Calculated Properties
JChem
Acid pKa
15.102173
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.16990755
LogD (pH = 7.4)
0.2946959
Log P
0.29654658
Molar Refractivity
43.5139
Polarizability
16.447702
Polar Surface Area
55.48
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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