Molecule

ID:90105

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O
Molecular Mass
253.09526
Exact Mass
251.98982492
Charge
0
InChI
InChI=1S/C10H9BrN2O/c1-2-9-12-13-10(14-9)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3
InChIKey
SWAUFAYIAMQUMJ-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(o1)c1cccc(c1)Br
Isomeric Smiles
n1c(c2cccc(c2)Br)oc(n1)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5718088
LogD (pH = 7.4)
2.571809
Log P
2.571809
Molar Refractivity
68.7756
Polarizability
22.122473
Polar Surface Area
38.92
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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