Molecule

ID:71270

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrN₂O₂
Molecular Mass
303.19546
Exact Mass
302.06298986
Charge
0
InChI
InChI=1S/C12H19BrN2O2/c1-11(2,3)16-9-8(13)7-14-10(15-9)17-12(4,5)6/h7H,1-6H3
InChIKey
MAWUVEDTRZARNC-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1OC(C)(C)C)OC(C)(C)C
Isomeric Smiles
c1(cnc(nc1OC(C)(C)C)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.8842828
LogD (pH = 7.4)
3.884308
Log P
3.8843083
Molar Refractivity
71.1422
Polarizability
27.485594
Polar Surface Area
44.24
Rotatable Bonds
4
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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