Molecule

ID:136182

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClN₃O₃
Molecular Mass
218.56693572
Exact Mass
218.06795265
Charge
0
InChI
InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1;;
InChIKey
CMXXUDSWGMGYLZ-IGAOFGNQSA-N
Canonic Smiles
[15NH2][13C@H]([13C](=O)O)[13CH2][13c]1[13cH][15nH][13cH][15n]1.O.Cl
Isomeric Smiles
[13cH]1[13c]([15n][13cH][15nH]1)[13CH2][13C@@H]([13C](=O)O)[15NH2].O.Cl
Calculated Properties
JChem
Acid pKa
1.8547646
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.85503
LogD (pH = 7.4)
-3.2925096
Log P
-3.293445
Molar Refractivity
37.4933
Polarizability
14.774462
Polar Surface Area
92.0
Rotatable Bonds
3
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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