Molecule

ID:31150

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3
InChIKey
ABUVVMITUVCSDX-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)Cl)N
Isomeric Smiles
O(c1ccc(Cl)cc1)CC(N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.95117486
LogD (pH = 7.4)
-0.032399155
Log P
2.0392106
Molar Refractivity
49.6946
Polarizability
19.910355
Polar Surface Area
35.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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