Molecule

ID:55833

General Information
Structure
Molecular Formula
C₇H₁₄ClNO₂
Molecular Mass
179.64456
Exact Mass
179.07130637
Charge
0
InChI
InChI=1S/C7H13NO2.ClH/c1-7(6(9)10)4-2-3-5-8-7;/h8H,2-5H2,1H3,(H,9,10);1H
InChIKey
XIYPMNONXCCODR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(C)CCCCN1.Cl
Isomeric Smiles
C1CNC(CC1)(C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
2.1206803
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6913105
LogD (pH = 7.4)
-1.6914858
Log P
-1.6912165
Molar Refractivity
37.3786
Polarizability
14.9515705
Polar Surface Area
49.33
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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