Molecule
ID:24882
General Information
Molecular Formula
C₄H₄ClN₃O₂
Molecular Mass
161.54646
Exact Mass
160.99920406
Charge
0
InChI
InChI=1S/C4H4ClN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7)
InChIKey
RVRMXEGIHGSLHB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]nc(c1Cl)C
Isomeric Smiles
c1(c(c(n[nH]1)C)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.6799874
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0150315
LogD (pH = 7.4)
0.29879236
Log P
1.0421199
Molar Refractivity
35.7197
Polarizability
12.964885
Polar Surface Area
74.5
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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