Molecule

ID:67127

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₃O₂
Molecular Mass
173.55716
Exact Mass
172.99920406
Charge
0
InChI
InChI=1S/C5H4ClN3O2/c6-5-1-3(7)4(2-8-5)9(10)11/h1-2H,(H2,7,8)
InChIKey
YKWBEPUOVBMENG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(cc1N)Cl
Isomeric Smiles
c1(cc(c(cn1)[N+](=O)[O-])N)Cl
Calculated Properties
JChem
Acid pKa
19.543116
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.340849
LogD (pH = 7.4)
1.3408535
Log P
1.3408535
Molar Refractivity
40.7881
Polarizability
14.559814
Polar Surface Area
82.05
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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