Molecule

ID:31027

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-6-4-8(9(12)5-10)7(2)11(6)3/h4H,5H2,1-3H3
InChIKey
KINLEKFUTAPEHI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1cc(n(c1C)C)C
Isomeric Smiles
c1(c(n(c(c1)C)C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
15.361917
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7709199
LogD (pH = 7.4)
1.7709199
Log P
1.7709199
Molar Refractivity
51.1689
Polarizability
18.900957
Polar Surface Area
22.0
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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