Molecule

ID:80479

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO
Molecular Mass
199.04458
Exact Mass
197.96802684
Charge
0
InChI
InChI=1S/C8H7BrO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5H,3-4H2
InChIKey
UDWFSJAYXTXMLM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCO2
Isomeric Smiles
O1c2c(cc(cc2)Br)CC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6242156
LogD (pH = 7.4)
2.6242156
Log P
2.6242156
Molar Refractivity
43.4536
Polarizability
16.694277
Polar Surface Area
9.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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