Molecule

ID:52050

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrClN₂O
Molecular Mass
249.49234
Exact Mass
247.9352025
Charge
0
InChI
InChI=1S/C7H6BrClN2O/c8-4-1-2-5(6(9)3-4)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey
ITRFHDNPGFOLFX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1Cl)Br
Isomeric Smiles
C(=O)(c1c(cc(cc1)Br)Cl)NN
Calculated Properties
JChem
Acid pKa
12.863118
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8994577
LogD (pH = 7.4)
1.9001969
Log P
1.9002078
Molar Refractivity
52.0481
Polarizability
19.47984
Polar Surface Area
55.12
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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