Molecule

ID:58703

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₃N₃O
Molecular Mass
278.52244
Exact Mass
276.95764487
Charge
0
InChI
InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
InChIKey
FOGGKKWSFIESMZ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=NN1c1c(Cl)cc(cc1Cl)Cl)N
Isomeric Smiles
N1(N=C(CC1=O)N)c1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.346085
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2594142
LogD (pH = 7.4)
2.259428
Log P
2.2594333
Molar Refractivity
62.3001
Polarizability
24.038961
Polar Surface Area
58.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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