Molecule

ID:73750

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Br
Molecular Mass
225.12492
Exact Mass
224.02006242
Charge
0
InChI
InChI=1S/C11H13Br/c1-9(2)6-7-10-4-3-5-11(12)8-10/h3-5,8H,1,6-7H2,2H3
InChIKey
KKZOXVPREXACCW-UHFFFAOYSA-N
Canonic Smiles
CC(=C)CCc1cccc(c1)Br
Isomeric Smiles
Brc1cc(ccc1)CCC(=C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.528499
LogD (pH = 7.4)
4.528499
Log P
4.528499
Molar Refractivity
56.8511
Polarizability
21.890429
Polar Surface Area
0.0
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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