Molecule

ID:59933

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₂
Molecular Mass
268.1066
Exact Mass
266.98949057
Charge
0
InChI
InChI=1S/C11H10BrNO2/c12-9-1-2-10-8(7-9)3-5-13(10)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
InChIKey
FKIYIYFCVDPRAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc2c1ccc(c2)Br
Isomeric Smiles
n1(c2c(cc1)cc(cc2)Br)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7122743
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.99248433
LogD (pH = 7.4)
-0.521054
Log P
2.7794325
Molar Refractivity
60.448
Polarizability
24.31557
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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