Molecule
ID:57277
General Information
Molecular Formula
C₆H₁₂ClNO
Molecular Mass
149.61858
Exact Mass
149.06074169
Charge
0
InChI
InChI=1S/C6H12ClNO/c1-5(2)4-8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
VMVLMEWLHDHBNZ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCC(C)C
Isomeric Smiles
C(=O)(NCC(C)C)CCl
Calculated Properties
JChem
Acid pKa
13.351992
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.9750347
LogD (pH = 7.4)
0.9750343
Log P
0.9750347
Molar Refractivity
37.86
Polarizability
14.850778
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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