Molecule

ID:38994

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀BrNO₅
Molecular Mass
374.227
Exact Mass
373.05248475
Charge
0
InChI
InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey
YRKQEACMEPBJKP-LLVKDONJSA-N
Canonic Smiles
COc1ccc(cc1C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Br
Isomeric Smiles
c1cc(c(cc1Br)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.1067042
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.81637985
LogD (pH = 7.4)
-0.27967465
Log P
3.1807938
Molar Refractivity
84.0753
Polarizability
32.944126
Polar Surface Area
84.86
Rotatable Bonds
7
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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