Molecule

ID:76895

General Information
Structure
MolImage
Molecular Formula
C₄H₃ClN₄O₃
Molecular Mass
190.54462
Exact Mass
189.98936766
Charge
0
InChI
InChI=1S/C4H3ClN4O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H3,6,7,8,10)
InChIKey
UTTPUMOOQSNOHH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)c(c(n1)Cl)[N+](=O)[O-]
Isomeric Smiles
n1c(nc(c(c1O)[N+](=O)[O-])Cl)N
Calculated Properties
JChem
Acid pKa
9.554258
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.9546562
LogD (pH = 7.4)
0.95171946
Log P
0.9546938
Molar Refractivity
42.8539
Polarizability
14.53247
Polar Surface Area
117.85
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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