Molecule

ID:24170

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₂
Molecular Mass
181.66044
Exact Mass
181.08695644
Charge
0
InChI
InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1
InChIKey
GGTBEWGOPAFTTH-GEMLJDPKSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)OC)N)C.Cl
Isomeric Smiles
[C@H]([C@H](CC)C)(C(=O)OC)N.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0398047
LogD (pH = 7.4)
0.5620186
Log P
0.89924663
Molar Refractivity
38.863
Polarizability
15.9186325
Polar Surface Area
52.32
Rotatable Bonds
4
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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