Molecule

ID:55830

General Information
Structure
Molecular Formula
C₈H₁₈ClNO
Molecular Mass
179.68762
Exact Mass
179.10769188
Charge
0
InChI
InChI=1S/C8H17NO.ClH/c1-2-8(7-10)3-5-9-6-4-8;/h9-10H,2-7H2,1H3;1H
InChIKey
ZBZUKLJQAWSJPE-UHFFFAOYSA-N
Canonic Smiles
CCC1(CO)CCNCC1.Cl
Isomeric Smiles
C1CNCCC1(CC)CO.Cl
Calculated Properties
JChem
Acid pKa
15.106261
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.811502
LogD (pH = 7.4)
-2.1218555
Log P
0.4083514
Molar Refractivity
42.2348
Polarizability
16.88203
Polar Surface Area
32.26
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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