Molecule

ID:85403

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇Cl₂NO₃
Molecular Mass
260.07348
Exact Mass
258.98029845
Charge
0
InChI
InChI=1S/C10H7Cl2NO3/c11-6-2-1-3-7(10(6)12)13-8(14)4-5-9(15)16/h1-5H,(H,13,14)(H,15,16)
InChIKey
RUGLHUNECPZYDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)Nc1cccc(c1Cl)Cl
Isomeric Smiles
N(c1cccc(c1Cl)Cl)C(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
2.694724
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.12941444
LogD (pH = 7.4)
-0.8999553
Log P
2.601477
Molar Refractivity
62.4939
Polarizability
23.102974
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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