Molecule

ID:7278

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O₄
Molecular Mass
216.5786
Exact Mass
215.99378433
Charge
0
InChI
InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
InChIKey
JMDVARRGYWIJGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
c1(c(c(cc(c1)C)[N+](=O)[O-])Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9706802
LogD (pH = 7.4)
2.9706802
Log P
2.9706802
Molar Refractivity
50.5534
Polarizability
18.007471
Polar Surface Area
91.64
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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