Molecule

ID:71427

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃BrN₂O₆
Molecular Mass
431.27832
Exact Mass
430.07394847
Charge
0
InChI
InChI=1S/C17H23BrN2O6/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)12-11(18)8-10(9-19-12)13(21)24-7/h8-9H,1-7H3
InChIKey
ZXXWHLITCFFHLA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1)Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Isomeric Smiles
N(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1ncc(C(=O)OC)cc1Br
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.3354707
LogD (pH = 7.4)
4.3354707
Log P
4.3354707
Molar Refractivity
97.3692
Polarizability
37.947536
Polar Surface Area
95.03
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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