Molecule

ID:30417

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClN₃O₂
Molecular Mass
193.63138
Exact Mass
193.06180432
Charge
0
InChI
InChI=1S/C6H11N3O2.ClH/c1-4(5(10)11)9-6-7-2-3-8-6;/h4H,2-3H2,1H3,(H,10,11)(H2,7,8,9);1H
InChIKey
IOUVGWNTBUKHKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC1=NCCN1)C.Cl
Isomeric Smiles
C1(=NCCN1)NC(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
3.464936
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.230956
LogD (pH = 7.4)
-2.2277255
Log P
-2.2277668
Molar Refractivity
38.4993
Polarizability
14.673472
Polar Surface Area
73.72
Rotatable Bonds
2
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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