Molecule
ID:27269
General Information
Molecular Formula
C₇H₆BrClN₂O
Molecular Mass
249.49234
Exact Mass
247.9352025
Charge
0
InChI
InChI=1S/C7H6BrClN2O/c8-4-1-2-6(9)5(3-4)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey
WWFCYCURWFOZSY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(Br)ccc1Cl
Isomeric Smiles
c1(C(=O)NN)c(ccc(c1)Br)Cl
Calculated Properties
JChem
Acid pKa
12.736727
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8994784
LogD (pH = 7.4)
1.9001968
Log P
1.9002078
Molar Refractivity
52.0481
Polarizability
19.47833
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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