Molecule

ID:50847

General Information
Structure
Molecular Formula
C₇H₅BrN₂O
Molecular Mass
213.0314
Exact Mass
211.95852479
Charge
0
InChI
InChI=1S/C7H5BrN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10)
InChIKey
SYCUVFGUHBRMHZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1c(N)no2
Isomeric Smiles
n1c(c2c(o1)cccc2Br)N
Calculated Properties
JChem
Acid pKa
16.272013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8909463
LogD (pH = 7.4)
1.8909532
Log P
1.8909533
Molar Refractivity
46.4644
Polarizability
17.785862
Polar Surface Area
52.05
Rotatable Bonds
0
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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