Molecule

ID:81019

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄ClNO₄
Molecular Mass
199.63266
Exact Mass
199.06113561
Charge
0
InChI
InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4-,5+,6-;/m1./s1
InChIKey
ZJIHMALTJRDNQI-PVCLPBLSSA-N
Canonic Smiles
OC[C@H]1NC[C@H]([C@H]([C@H]1O)O)O.Cl
Isomeric Smiles
O[C@H]1[C@H]([C@H]([C@H](NC1)CO)O)O.Cl
Calculated Properties
JChem
Acid pKa
12.906054
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-5.3671846
LogD (pH = 7.4)
-3.6328244
Log P
-2.8857431
Molar Refractivity
36.5744
Polarizability
15.1906805
Polar Surface Area
92.95
Rotatable Bonds
1
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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