Molecule

ID:37967

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO
Molecular Mass
173.63998
Exact Mass
173.06074169
Charge
0
InChI
InChI=1S/C8H12ClNO/c1-6(2)3-8-4-7(5-9)10-11-8/h4,6H,3,5H2,1-2H3
InChIKey
BGVAJYBLQVTTGU-UHFFFAOYSA-N
Canonic Smiles
ClCc1noc(c1)CC(C)C
Isomeric Smiles
n1oc(cc1CCl)CC(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4601758
LogD (pH = 7.4)
2.4601767
Log P
2.4601767
Molar Refractivity
45.668
Polarizability
17.29101
Polar Surface Area
26.03
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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