Molecule

ID:65825

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrO₄
Molecular Mass
327.1705
Exact Mass
326.01537096
Charge
0
InChI
InChI=1S/C14H15BrO4/c1-17-12(16)13(10-2-4-11(15)5-3-10)8-14(9-13)18-6-7-19-14/h2-5H,6-9H2,1H3
InChIKey
ATNGEYYDDGBOLB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CC2(C1)OCCO2)c1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)C1(C(=O)OC)CC2(C1)OCCO2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6864066
LogD (pH = 7.4)
2.6864066
Log P
2.6864066
Molar Refractivity
72.5228
Polarizability
28.64725
Polar Surface Area
44.76
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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