Molecule

ID:54051

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₃NO
Molecular Mass
224.47176
Exact Mass
222.93584679
Charge
0
InChI
InChI=1S/C7H4Cl3NO/c8-5-2-1-4(3-6(5)9)7(10)11-12/h1-3,12H/b11-7-
InChIKey
MXDNXOIXXBQUEZ-XFFZJAGNSA-N
Canonic Smiles
O/N=C(/c1ccc(c(c1)Cl)Cl)\Cl
Isomeric Smiles
c1(c(ccc(c1)/C(=N/O)/Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.510029
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3414154
LogD (pH = 7.4)
2.45307
Log P
3.3817275
Molar Refractivity
50.604
Polarizability
19.342264
Polar Surface Area
32.59
Rotatable Bonds
1
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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