Molecule

ID:44765

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆BrNO₂
Molecular Mass
322.19704
Exact Mass
321.03644076
Charge
0
InChI
InChI=1S/C15H16BrNO2/c1-18-14-8-12(17)9-15(19-2)13(14)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7,17H2,1-2H3
InChIKey
GYMIOMFJRVLBSW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)cc(c1Cc1ccc(cc1)Br)OC
Isomeric Smiles
c1(c(cc(cc1OC)N)OC)Cc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.684037
LogD (pH = 7.4)
3.6894546
Log P
3.689524
Molar Refractivity
81.0448
Polarizability
30.589956
Polar Surface Area
44.48
Rotatable Bonds
4
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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