Molecule

ID:101706

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂O
Molecular Mass
251.07938
Exact Mass
249.97417485
Charge
0
InChI
InChI=1S/C10H7BrN2O/c11-9-5-12-13(6-9)10-4-2-1-3-8(10)7-14/h1-7H
InChIKey
SHWJJFKWHUIAFC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1n1ncc(c1)Br
Isomeric Smiles
n1(ncc(c1)Br)c1c(C=O)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5403097
LogD (pH = 7.4)
2.5403192
Log P
2.5403192
Molar Refractivity
58.6265
Polarizability
22.08788
Polar Surface Area
34.89
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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