Molecule
ID:66546
General Information
Molecular Formula
C₅H₄ClN₃O₂
Molecular Mass
173.55716
Exact Mass
172.99920406
Charge
0
InChI
InChI=1S/C5H4ClN3O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,(H2,7,8)
InChIKey
QVPFLVIBWRFJDL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)Cl)N
Isomeric Smiles
c1(c(cc(cn1)[N+](=O)[O-])Cl)N
Calculated Properties
JChem
Acid pKa
17.764742
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0651326
LogD (pH = 7.4)
1.0651338
Log P
1.0651338
Molar Refractivity
40.0403
Polarizability
14.521552
Polar Surface Area
82.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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