Molecule
ID:71198
General Information
Molecular Formula
C₆H₇BrN₂O
Molecular Mass
203.03658
Exact Mass
201.97417485
Charge
0
InChI
InChI=1S/C6H7BrN2O/c7-6-2-1-4(8)5(3-10)9-6/h1-2,10H,3,8H2
InChIKey
IDXLGZVJUADTSD-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(Br)ccc1N
Isomeric Smiles
C(O)c1c(ccc(n1)Br)N
Calculated Properties
JChem
Acid pKa
14.143199
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.21498594
LogD (pH = 7.4)
0.21504338
Log P
0.2150442
Molar Refractivity
43.3602
Polarizability
16.023144
Polar Surface Area
59.14
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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