Molecule

ID:68173

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO
Molecular Mass
240.0965
Exact Mass
238.99457595
Charge
0
InChI
InChI=1S/C10H10BrNO/c11-8-2-1-3-9-10(8)7(4-5-13)6-12-9/h1-3,6,12-13H,4-5H2
InChIKey
UQTDRZYOUJTQQB-UHFFFAOYSA-N
Canonic Smiles
OCCc1c[nH]c2c1c(Br)ccc2
Isomeric Smiles
C(Cc1c[nH]c2c1c(ccc2)Br)O
Calculated Properties
JChem
Acid pKa
15.759818
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.362072
LogD (pH = 7.4)
2.3620718
Log P
2.362072
Molar Refractivity
56.3382
Polarizability
22.456896
Polar Surface Area
36.02
Rotatable Bonds
2
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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