Molecule

ID:76393

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-5,9,11H,6-7,10H2;1H
InChIKey
GKSPVIFXXCRJKE-UHFFFAOYSA-N
Canonic Smiles
NCC(Cc1ccccc1)O.Cl
Isomeric Smiles
NCC(O)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
14.796512
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.224105
LogD (pH = 7.4)
-1.2365766
Log P
0.7573405
Molar Refractivity
45.2489
Polarizability
17.931671
Polar Surface Area
46.25
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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