Molecule

ID:64775

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₃O₂
Molecular Mass
173.55716
Exact Mass
172.99920406
Charge
0
InChI
InChI=1S/C5H4ClN3O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H,(H2,7,8)
InChIKey
DIRINUVNYFAWQF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)ccnc1N
Isomeric Smiles
c1cnc(c(c1Cl)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.638288
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7150714
LogD (pH = 7.4)
1.7151331
Log P
1.7151338
Molar Refractivity
40.0403
Polarizability
14.536373
Polar Surface Area
82.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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