Molecule

ID:37194

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
InChIKey
YDQWWLJODKVJMT-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1C#N)Br
Isomeric Smiles
c1cc(c(cc1Br)C#N)OCCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7643223
LogD (pH = 7.4)
3.7643223
Log P
3.7643223
Molar Refractivity
59.7392
Polarizability
22.968525
Polar Surface Area
33.02
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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