Molecule

ID:90104

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O
Molecular Mass
281.14842
Exact Mass
280.02112505
Charge
0
InChI
InChI=1S/C12H13BrN2O/c1-2-3-7-11-14-15-12(16-11)9-5-4-6-10(13)8-9/h4-6,8H,2-3,7H2,1H3
InChIKey
CHTQDKHZZYNJKP-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nnc(o1)c1cccc(c1)Br
Isomeric Smiles
n1c(c2cc(ccc2)Br)oc(n1)CCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.460946
LogD (pH = 7.4)
3.4609463
Log P
3.4609463
Molar Refractivity
77.9776
Polarizability
25.762856
Polar Surface Area
38.92
Rotatable Bonds
4
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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