Molecule

ID:78429

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃ClN₂O₅
Molecular Mass
228.63082
Exact Mass
228.05129921
Charge
0
InChI
InChI=1S/C6H12N2O5.ClH/c7-13-2-1-8(3-5(9)10)4-6(11)12;/h1-4,7H2,(H,9,10)(H,11,12);1H
InChIKey
QPYPPNFXLRTJEQ-UHFFFAOYSA-N
Canonic Smiles
NOCCN(CC(=O)O)CC(=O)O.Cl
Isomeric Smiles
Cl.NOCCN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.4045184
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-5.985828
LogD (pH = 7.4)
-7.650838
Log P
-4.4609184
Molar Refractivity
42.5193
Polarizability
16.790545
Polar Surface Area
113.09
Rotatable Bonds
7
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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