Molecule

ID:71274

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O
Molecular Mass
253.09526
Exact Mass
251.98982492
Charge
0
InChI
InChI=1S/C10H9BrN2O/c1-6-7-5-8(11)10(14-2)13-9(7)3-4-12-6/h3-5H,1-2H3
InChIKey
VPIFKCOPBQCZGJ-UHFFFAOYSA-N
Canonic Smiles
COc1nc2ccnc(c2cc1Br)C
Isomeric Smiles
n1c(c(cc2c1ccnc2C)Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2290769
LogD (pH = 7.4)
2.249865
Log P
2.250137
Molar Refractivity
56.8134
Polarizability
23.073479
Polar Surface Area
35.01
Rotatable Bonds
1
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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