Molecule

ID:35196

General Information
Structure
Molecular Formula
C₁₀H₇BrN₂O
Molecular Mass
251.07938
Exact Mass
249.97417485
Charge
0
InChI
InChI=1S/C10H7BrN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
InChIKey
YMIUREILNBMIQQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1cccc(c1)Br
Isomeric Smiles
c1(c(n[nH]c1)c1cc(Br)ccc1)C=O
Calculated Properties
JChem
Acid pKa
12.711242
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.791723
LogD (pH = 7.4)
2.7917578
Log P
2.7917604
Molar Refractivity
58.7164
Polarizability
22.716116
Polar Surface Area
45.75
Rotatable Bonds
2
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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