Molecule

ID:44905

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃BrN₂O₅
Molecular Mass
415.27892
Exact Mass
414.07903385
Charge
0
InChI
InChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(22)20-8-11(12(9-20)15(21)24-5)14-13(23-4)6-10(18)7-19-14/h6-7,11-12H,8-9H2,1-5H3/t11-,12-/m1/s1
InChIKey
FARCOZLSLVYHLJ-VXGBXAGGSA-N
Canonic Smiles
COC(=O)[C@@H]1CN(C[C@H]1c1ncc(cc1OC)Br)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(ncc(c1)Br)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1203334
LogD (pH = 7.4)
2.1206763
Log P
2.1206806
Molar Refractivity
94.1053
Polarizability
37.102844
Polar Surface Area
77.96
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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