Molecule

ID:83972

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉Cl₂NO₃
Molecular Mass
322.14286
Exact Mass
320.99594851
Charge
0
InChI
InChI=1S/C15H9Cl2NO3/c16-12-7-5-10(9-13(12)17)6-8-15(19)11-3-1-2-4-14(11)18(20)21/h1-9H
InChIKey
HPPIWTKQJMZDFB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc(c(c1)Cl)Cl
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)/C=C/c1cc(c(cc1)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
15.46309
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0383987
LogD (pH = 7.4)
5.0383987
Log P
5.0383987
Molar Refractivity
83.8113
Polarizability
31.007145
Polar Surface Area
62.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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