Molecule

ID:70730

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClNO₃
Molecular Mass
181.61738
Exact Mass
181.05057093
Charge
0
InChI
InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5-;/m0./s1
InChIKey
KLGSHNXEUZOKHH-FHAQVOQBSA-N
Canonic Smiles
COC(=O)[C@@H]1C[C@@H](CN1)O.Cl
Isomeric Smiles
N1[C@@H](C[C@@H](C1)O)C(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
14.824049
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3892863
LogD (pH = 7.4)
-1.1908027
Log P
-1.098945
Molar Refractivity
34.1513
Polarizability
14.034403
Polar Surface Area
58.56
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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