Molecule

ID:117796

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO
Molecular Mass
173.63998
Exact Mass
173.06074169
Charge
0
InChI
InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2
InChIKey
MDBGGTQNNUOQRC-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N(CC=C)CC=C
Isomeric Smiles
C(=O)(N(CC=C)CC=C)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4169073
LogD (pH = 7.4)
1.4169073
Log P
1.4169073
Molar Refractivity
47.3379
Polarizability
18.019735
Polar Surface Area
20.31
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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