Molecule

ID:66029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-12-6-4-7(10)9-8(5-6)11-2-3-13-9/h4-5,11H,2-3H2,1H3
InChIKey
VZZDNGDAYDBDAE-UHFFFAOYSA-N
Canonic Smiles
COc1cc2NCCOc2c(c1)Br
Isomeric Smiles
c12c(cc(cc1Br)OC)NCCO2
Calculated Properties
JChem
Acid pKa
17.615395
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7226522
LogD (pH = 7.4)
1.7278426
Log P
1.7279091
Molar Refractivity
54.832
Polarizability
20.509941
Polar Surface Area
30.49
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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