Molecule

ID:118341

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-11(2)7-14-10(13-11)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKey
GXWMQSSSRSHOBL-UHFFFAOYSA-N
Canonic Smiles
CC1(C)COC(=N1)c1ccc(cc1)Br
Isomeric Smiles
N1=C(OCC1(C)C)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.273665
LogD (pH = 7.4)
3.2743642
Log P
3.274373
Molar Refractivity
60.0168
Polarizability
22.97282
Polar Surface Area
21.59
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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