Molecule

ID:42495

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₃
Molecular Mass
212.5899
Exact Mass
211.99886971
Charge
0
InChI
InChI=1S/C8H5ClN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
InChIKey
HLNUPKJPTAHIEV-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(o1)cc(c(c2)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc2c(c1)nc(o2)C)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9869556
LogD (pH = 7.4)
1.986959
Log P
1.986959
Molar Refractivity
49.2933
Polarizability
19.44865
Polar Surface Area
71.85
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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