Molecule

ID:136961

General Information
Structure
MolImage
Molecular Formula
C₆H₁₇ClN₄O₃
Molecular Mass
228.67718
Exact Mass
228.0989181
Charge
0
InChI
InChI=1S/C6H14N4O2.ClH.H2O/c7-4(5(11)12)2-1-3-10-6(8)9;;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H;1H2
InChIKey
NUFCANQNMWVENN-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCC(C(=O)O)N.O.Cl
Isomeric Smiles
C(CC(C(=O)O)N)CNC(=N)N.O.Cl
Calculated Properties
JChem
Acid pKa
2.4118392
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-6.1142516
LogD (pH = 7.4)
-5.121845
Log P
-3.1615653
Molar Refractivity
53.9231
Polarizability
16.904032
Polar Surface Area
125.22
Rotatable Bonds
5
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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