Molecule

ID:65570

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂BBrN₂O₃
Molecular Mass
381.07248
Exact Mass
380.09068497
Charge
0
InChI
InChI=1S/C16H22BBrN2O3/c1-14(2,3)13-20-10-11(21-13)9(8-19-12(10)18)17-22-15(4,5)16(6,7)23-17/h8H,1-7H3
InChIKey
VMZQOOGBVNGABQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(c2c1nc(o2)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cnc(c2c1oc(n2)C(C)(C)C)Br)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.2933
LogD (pH = 7.4)
5.2933
Log P
5.2933
Molar Refractivity
86.8294
Polarizability
36.710506
Polar Surface Area
57.38
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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