Molecule

ID:58744

General Information
Structure
MolImage
Molecular Formula
C₅H₇ClN₄O
Molecular Mass
174.58828
Exact Mass
174.03083854
Charge
0
InChI
InChI=1S/C5H7ClN4O/c1-10(2)4(11)3-7-5(6)9-8-3/h1-2H3,(H,7,8,9)
InChIKey
ZZKWOTPFBLRTOC-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1n[nH]c(n1)Cl)C
Isomeric Smiles
c1(nc([nH]n1)Cl)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
5.787782
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3295297
LogD (pH = 7.4)
-0.7861403
Log P
0.5038318
Molar Refractivity
42.4781
Polarizability
14.94862
Polar Surface Area
61.88
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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