Molecule

ID:7534

General Information
Structure
Molecular Formula
C₇H₆ClN₃O₃
Molecular Mass
215.59384
Exact Mass
215.00976875
Charge
0
InChI
InChI=1S/C7H6ClN3O3/c8-6-3-4(11(13)14)1-2-5(6)7(12)10-9/h1-3H,9H2,(H,10,12)
InChIKey
XLDHQBNLMQYVBC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.058565
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0707846
LogD (pH = 7.4)
1.0714225
Log P
1.0714393
Molar Refractivity
51.75
Polarizability
18.538416
Polar Surface Area
100.94
Rotatable Bonds
2
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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