Molecule

ID:102511

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClN₃O₃
Molecular Mass
209.63078
Exact Mass
209.05671894
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-;;/m1../s1
InChIKey
CMXXUDSWGMGYLZ-ZJIMSODOSA-N
Canonic Smiles
N[C@@H](C(=O)O)Cc1c[nH]cn1.O.Cl
Isomeric Smiles
O.Cl.N[C@H](Cc1c[nH]cn1)C(=O)O
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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