Molecule

ID:91414

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁BrClNO₄
Molecular Mass
406.69924
Exact Mass
405.03424784
Charge
0
InChI
InChI=1S/C16H21BrClNO4/c1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-9-10(17)7-8-11(12)18/h7-9H,1-6H3
InChIKey
YOBMEMQNHQDULV-UHFFFAOYSA-N
Canonic Smiles
O=C(N(c1cc(Br)ccc1Cl)C(=O)OC(C)(C)C)OC(C)(C)C
Isomeric Smiles
N(c1c(ccc(c1)Br)Cl)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.559253
LogD (pH = 7.4)
5.559253
Log P
5.559253
Molar Refractivity
91.9921
Polarizability
36.20344
Polar Surface Area
55.84
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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