Molecule

ID:44924

General Information
Structure
Molecular Formula
C₁₆H₂₃BrN₂O₄
Molecular Mass
387.26882
Exact Mass
386.08411923
Charge
0
InChI
InChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(20)19-6-5-11(9-19)10-22-14-13(21-4)7-12(17)8-18-14/h7-8,11H,5-6,9-10H2,1-4H3
InChIKey
WTVFNKDDXNZPNR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7879686
LogD (pH = 7.4)
2.787981
Log P
2.787981
Molar Refractivity
90.0335
Polarizability
35.120537
Polar Surface Area
60.89
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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