Molecule

ID:70286

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,9,12H,5-6,11H2
InChIKey
JGNACDMQJLVKIU-UHFFFAOYSA-N
Canonic Smiles
OCCC(c1ccc(cc1)Cl)N
Isomeric Smiles
C(CC(c1ccc(cc1)Cl)N)O
Calculated Properties
JChem
Acid pKa
15.912958
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8371556
LogD (pH = 7.4)
-0.77597296
Log P
1.1326838
Molar Refractivity
50.1641
Polarizability
19.855085
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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