Molecule

ID:59649

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₂
Molecular Mass
268.1066
Exact Mass
266.98949057
Charge
0
InChI
InChI=1S/C11H10BrNO2/c12-9-2-1-8-3-5-13(10(8)7-9)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
InChIKey
NVTYUOXPAYRYJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc2c1cc(Br)cc2
Isomeric Smiles
n1(c2c(cc1)ccc(c2)Br)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.699811
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9804431
LogD (pH = 7.4)
-0.526117
Log P
2.7794325
Molar Refractivity
60.448
Polarizability
24.315819
Polar Surface Area
42.23
Rotatable Bonds
3
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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