Molecule

ID:35703

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO₃
Molecular Mass
336.6094
Exact Mass
334.99238303
Charge
0
InChI
InChI=1S/C12H15BrClNO3/c1-4-7(13)12(16)15-9-5-8(14)10(17-2)6-11(9)18-3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKey
UHOKWUICWIWYPH-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(Cl)c(cc1OC)OC)Br
Isomeric Smiles
c1(NC(=O)C(Br)CC)cc(c(cc1OC)OC)Cl
Calculated Properties
JChem
Acid pKa
12.125907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.313784
LogD (pH = 7.4)
3.3137763
Log P
3.3137841
Molar Refractivity
75.4068
Polarizability
28.68336
Polar Surface Area
47.56
Rotatable Bonds
5
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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