Molecule

ID:102428

General Information
Structure
Molecular Formula
C₇H₁₇ClN₂O₂
Molecular Mass
196.67508
Exact Mass
196.09785547
Charge
0
InChI
InChI=1S/C7H16N2O2.ClH/c1-9-5-3-2-4-6(8)7(10)11;/h6,9H,2-5,8H2,1H3,(H,10,11);1H/t6-;/m0./s1
InChIKey
AQELUQTVJOFFBN-RGMNGODLSA-N
Canonic Smiles
CNCCCC[C@@H](C(=O)O)N.Cl
Isomeric Smiles
Cl.CNCCCC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7952435
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-5.733978
LogD (pH = 7.4)
-4.772217
Log P
-2.912142
Molar Refractivity
42.5841
Polarizability
17.199104
Polar Surface Area
75.35
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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