Molecule

ID:55453

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₃N₂O₂
Molecular Mass
281.52308
Exact Mass
279.95731051
Charge
0
InChI
InChI=1S/C9H6Cl2N2O2.ClH/c10-5-1-7(11)9-12-6(2-8(14)15)4-13(9)3-5;/h1,3-4H,2H2,(H,14,15);1H
InChIKey
NEUNOYANUYYPKL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn2c(n1)c(Cl)cc(c2)Cl.Cl
Isomeric Smiles
c12n(cc(cc1Cl)Cl)cc(n2)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.0917904
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.032177467
LogD (pH = 7.4)
-1.29187
Log P
0.3988496
Molar Refractivity
56.4816
Polarizability
21.43581
Polar Surface Area
54.6
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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