Molecule

ID:90096

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O
Molecular Mass
267.12184
Exact Mass
266.00547498
Charge
0
InChI
InChI=1S/C11H11BrN2O/c1-2-4-10-13-14-11(15-10)8-5-3-6-9(12)7-8/h3,5-7H,2,4H2,1H3
InChIKey
MOGZBGQHSPXLMW-UHFFFAOYSA-N
Canonic Smiles
CCCc1nnc(o1)c1cccc(c1)Br
Isomeric Smiles
n1c(c2cc(ccc2)Br)oc(n1)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0163774
LogD (pH = 7.4)
3.0163777
Log P
3.0163777
Molar Refractivity
73.3766
Polarizability
23.941048
Polar Surface Area
38.92
Rotatable Bonds
3
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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