Molecule
ID:52321
General Information
Molecular Formula
C₇H₆ClIN₂O
Molecular Mass
296.49281
Exact Mass
295.9213385
Charge
0
InChI
InChI=1S/C7H6ClIN2O/c8-6-2-1-4(9)3-5(6)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey
PAQYKCUIQDGFGS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(I)ccc1Cl
Isomeric Smiles
C(=O)(c1c(ccc(c1)I)Cl)NN
Calculated Properties
JChem
Acid pKa
12.754392
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0596685
LogD (pH = 7.4)
2.0603886
Log P
2.0603995
Molar Refractivity
57.7878
Polarizability
21.850842
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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