Molecule

ID:16501

General Information
Structure
MolImage
Molecular Formula
C₄H₅ClN₄O
Molecular Mass
160.5617
Exact Mass
160.01518848
Charge
0
InChI
InChI=1S/C4H5ClN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10)
InChIKey
LJTMQKUBHSDQHW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1n[nH]cn1
Isomeric Smiles
c1(NC(=O)CCl)nc[nH]n1
Calculated Properties
JChem
Acid pKa
8.900182
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.044580966
LogD (pH = 7.4)
0.031514294
Log P
0.044750366
Molar Refractivity
38.4817
Polarizability
13.189656
Polar Surface Area
70.67
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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