Molecule

ID:55519

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈ClNO₂
Molecular Mass
195.68702
Exact Mass
195.1026065
Charge
0
InChI
InChI=1S/C8H15NO.ClH.H2O/c1-2-5-9-6-3-4-8(10)7-9;;/h2-7H2,1H3;1H;1H2
InChIKey
QPCAPXVWUZKFDM-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCCC(=O)C1.O.Cl
Isomeric Smiles
C1CN(CC(=O)C1)CCC.Cl.O
Calculated Properties
JChem
Acid pKa
18.63239
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.13687049
LogD (pH = 7.4)
1.0221367
Log P
1.1041116
Molar Refractivity
41.7917
Polarizability
16.334124
Polar Surface Area
20.31
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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