Molecule

ID:43687

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O₂
Molecular Mass
197.57856
Exact Mass
196.99920406
Charge
0
InChI
InChI=1S/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
InChIKey
IBTQINLHMGQUJU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]nc2Cl
Isomeric Smiles
c1c(cc2c(c1)c(n[nH]2)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.11947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0604115
LogD (pH = 7.4)
2.0525088
Log P
2.0605137
Molar Refractivity
49.2639
Polarizability
18.511147
Polar Surface Area
74.5
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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