Molecule

ID:89335

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClNO₅
Molecular Mass
213.61618
Exact Mass
213.04040017
Charge
0
InChI
InChI=1S/C6H11NO5.ClH/c8-1-5-3(10)4(11)6(2-9,7-5)12-5;/h3-4,7-11H,1-2H2;1H
InChIKey
QLBBNOHWPWKSDW-UHFFFAOYSA-N
Canonic Smiles
OCC12NC(O1)(C(C2O)O)CO.Cl
Isomeric Smiles
C(C12C(C(C(N1)(O2)CO)O)O)O.Cl
Calculated Properties
JChem
Acid pKa
12.178128
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.1034887
LogD (pH = 7.4)
-2.103416
Log P
-2.1034076
Molar Refractivity
35.9989
Polarizability
15.2696705
Polar Surface Area
102.18
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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