Molecule

ID:84775

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₂NO₃
Molecular Mass
222.0255
Exact Mass
220.96464839
Charge
0
InChI
InChI=1S/C7H5Cl2NO3/c8-5-1-2-6(10(12)13)7(9)4(5)3-11/h1-2,11H,3H2
InChIKey
SBOJVVSPAOOEEB-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)ccc(c1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)Cl)CO)Cl)[O-]
Calculated Properties
JChem
Acid pKa
14.055453
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3539696
LogD (pH = 7.4)
2.3539696
Log P
2.3539696
Molar Refractivity
48.804
Polarizability
18.659775
Polar Surface Area
63.37
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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