Molecule

ID:82095

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇BrO₃
Molecular Mass
361.22978
Exact Mass
360.0361064
Charge
0
InChI
InChI=1S/C18H17BrO3/c1-3-22-17-11-5-13(12-18(17)21-2)4-10-16(20)14-6-8-15(19)9-7-14/h4-12H,3H2,1-2H3
InChIKey
PBJAGMWOEBTJHG-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)/C=C/C(=O)c1ccc(cc1)Br
Isomeric Smiles
O=C(c1ccc(cc1)Br)/C=C/c1ccc(c(c1)OC)OCC
Calculated Properties
JChem
Acid pKa
16.898224
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.7005434
LogD (pH = 7.4)
4.7005434
Log P
4.7005434
Molar Refractivity
92.1748
Polarizability
34.91654
Polar Surface Area
35.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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