Molecule

ID:52827

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₂
Molecular Mass
268.1066
Exact Mass
266.98949057
Charge
0
InChI
InChI=1S/C11H10BrNO2/c1-14-10-5-7-8(12)3-4-13-9(7)6-11(10)15-2/h3-6H,1-2H3
InChIKey
RUVHJHVTRNXFOT-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(Br)ccnc2cc1OC
Isomeric Smiles
c1(c(cc2c(c1)c(ccn2)Br)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5709789
LogD (pH = 7.4)
2.5841398
Log P
2.5843105
Molar Refractivity
60.5285
Polarizability
24.706192
Polar Surface Area
31.35
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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