Molecule

ID:78533

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c1-10(2)9-5-3-8(7-11)4-6-9;/h3-6,11H,7H2,1-2H3;1H
InChIKey
FJVCUTBIDFYEHB-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)N(C)C.Cl
Isomeric Smiles
OCc1ccc(cc1)N(C)C.Cl
Calculated Properties
JChem
Acid pKa
15.147011
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2350434
LogD (pH = 7.4)
1.3128519
Log P
1.3139399
Molar Refractivity
47.3025
Polarizability
17.609655
Polar Surface Area
23.47
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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