Molecule

ID:21660

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O₂
Molecular Mass
301.17958
Exact Mass
300.04733979
Charge
0
InChI
InChI=1S/C12H17BrN2O2/c1-12(2,3)8-4-5-10(9(13)6-8)17-7-11(16)15-14/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKey
QGGHZQNHHOZQRE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1Br)C(C)(C)C
Isomeric Smiles
C(=O)(NN)COc1c(cc(C(C)(C)C)cc1)Br
Calculated Properties
JChem
Acid pKa
11.675654
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5025299
LogD (pH = 7.4)
2.5039098
Log P
2.5039485
Molar Refractivity
71.2008
Polarizability
27.423712
Polar Surface Area
64.35
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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