Molecule
ID:52288
General Information
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c1-5-4-6(8(12)11-10)2-3-7(5)9/h2-4H,10H2,1H3,(H,11,12)
InChIKey
BFJALHSTCHFUMF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(c(c1)C)Br
Isomeric Smiles
C(=O)(c1cc(c(cc1)Br)C)NN
Calculated Properties
JChem
Acid pKa
14.320346
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8086947
LogD (pH = 7.4)
1.8095732
Log P
1.8095844
Molar Refractivity
52.2845
Polarizability
19.214603
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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