Molecule

ID:27337

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₄O
Molecular Mass
188.61486
Exact Mass
188.04648861
Charge
0
InChI
InChI=1S/C6H9ClN4O/c1-3-4(7)5(6(12)9-8)11(2)10-3/h8H2,1-2H3,(H,9,12)
InChIKey
JZTBRQZNXALQSP-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1C(=O)NN)Cl)C
Isomeric Smiles
c1(n(nc(c1Cl)C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.8048
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.39009842
LogD (pH = 7.4)
-0.38932496
Log P
-0.38931355
Molar Refractivity
57.7977
Polarizability
16.979698
Polar Surface Area
72.94
Rotatable Bonds
1
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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