Molecule

ID:8710

General Information
Structure
Molecular Formula
C₈H₈Br₂O
Molecular Mass
279.95652
Exact Mass
277.89418888
Charge
0
InChI
InChI=1S/C8H8Br2O/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKey
CDLNHQVKSMDSAI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1Br)Br
Isomeric Smiles
Brc1c(cc(c(c1)Br)C)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.866501
LogD (pH = 7.4)
3.866501
Log P
3.866501
Molar Refractivity
52.808
Polarizability
20.454712
Polar Surface Area
9.23
Rotatable Bonds
1
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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