Molecule

ID:70423

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO
Molecular Mass
199.04458
Exact Mass
197.96802684
Charge
0
InChI
InChI=1S/C8H7BrO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
InChIKey
RCBPVESMGNZMSG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1C)Br
Isomeric Smiles
C(=O)c1c(cc(cc1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9679222
LogD (pH = 7.4)
2.9679222
Log P
2.9679222
Molar Refractivity
45.306
Polarizability
16.791502
Polar Surface Area
17.07
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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