Molecule
ID:122253
General Information
Molecular Formula
C₄H₄ClN₃O₃
Molecular Mass
177.54586
Exact Mass
176.99411868
Charge
0
InChI
InChI=1S/C4H4ClN3O3/c5-3-1-7(2-9)6-4(3)8(10)11/h1,9H,2H2
InChIKey
MRWJHTWUGHYVHZ-UHFFFAOYSA-N
Canonic Smiles
OCn1cc(c(n1)[N+](=O)[O-])Cl
Isomeric Smiles
c1(c(cn(n1)CO)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.07492
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9595912
LogD (pH = 7.4)
0.95959026
Log P
0.9595912
Molar Refractivity
48.5062
Polarizability
13.759696
Polar Surface Area
83.87
Rotatable Bonds
2
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
No Data Available
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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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