Molecule

ID:41939

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₃
Molecular Mass
212.5899
Exact Mass
211.99886971
Charge
0
InChI
InChI=1S/C8H5ClN2O3/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H,4H2
InChIKey
LPTHKRDEKSFWAO-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1c(cc2c(c1)nc(o2)CCl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.920258
LogD (pH = 7.4)
1.9202582
Log P
1.9202582
Molar Refractivity
48.2375
Polarizability
19.441952
Polar Surface Area
69.17
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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