Molecule

ID:23957

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClNO
Molecular Mass
191.69832
Exact Mass
191.10769188
Charge
0
InChI
InChI=1S/C9H17NO.ClH/c1-4-6-9(11,7-5-2)8(3)10;/h4-5,8,11H,1-2,6-7,10H2,3H3;1H
InChIKey
MEDOFOOUSBXHJP-UHFFFAOYSA-N
Canonic Smiles
C=CCC(C(N)C)(CC=C)O.Cl
Isomeric Smiles
C(C(N)C)(O)(CC=C)CC=C.Cl
Calculated Properties
JChem
Acid pKa
14.088216
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8889179
LogD (pH = 7.4)
-1.2368406
Log P
1.124372
Molar Refractivity
48.0251
Polarizability
18.988
Polar Surface Area
46.25
Rotatable Bonds
5
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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