Molecule

ID:91633

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO
Molecular Mass
201.06046
Exact Mass
199.98367691
Charge
0
InChI
InChI=1S/C8H9BrO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
InChIKey
LZKYUWXZSBYMSA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c(cc1O)C
Isomeric Smiles
Oc1c(cc(c(c1)C)Br)C
Calculated Properties
JChem
Acid pKa
9.564244
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4652386
LogD (pH = 7.4)
3.462327
Log P
3.465276
Molar Refractivity
45.7441
Polarizability
17.259201
Polar Surface Area
20.23
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
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Molecule Details
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References
Bioactivity
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