Molecule

ID:43596

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrN₂O
Molecular Mass
249.0635
Exact Mass
247.95852479
Charge
0
InChI
InChI=1S/C10H5BrN2O/c11-7-3-6(5-12)10-8(4-7)9(14)1-2-13-10/h1-4H,(H,13,14)
InChIKey
DHQQIOAJMOMPSG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)cc2c1[nH]ccc2=O
Isomeric Smiles
c1(cc(c2c(c1)c(=O)cc[nH]2)C#N)Br
Calculated Properties
JChem
Acid pKa
10.165796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.57477
LogD (pH = 7.4)
2.574072
Log P
2.5747788
Molar Refractivity
58.3631
Polarizability
20.760601
Polar Surface Area
52.89
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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