Molecule

ID:73927

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey
JXVPKJBXTXXLPN-UHFFFAOYSA-N
Canonic Smiles
N#CCCOc1ccc(cc1)Br
Isomeric Smiles
O(c1ccc(cc1)Br)CCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3572721
LogD (pH = 7.4)
2.3572721
Log P
2.3572721
Molar Refractivity
49.9073
Polarizability
19.198408
Polar Surface Area
33.02
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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