Molecule

ID:71275

General Information
Structure
Molecular Formula
C₁₂H₁₇BrN₂O
Molecular Mass
285.18018
Exact Mass
284.05242517
Charge
0
InChI
InChI=1S/C12H17BrN2O/c1-8-6-9(13)7-14-10(8)15(5)11(16)12(2,3)4/h6-7H,1-5H3
InChIKey
MKBZSCNCWLNWFH-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N(C(=O)C(C)(C)C)C
Isomeric Smiles
c1(cnc(c(c1)C)N(C(=O)C(C)(C)C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5334868
LogD (pH = 7.4)
3.5335174
Log P
3.5335178
Molar Refractivity
68.5599
Polarizability
26.22975
Polar Surface Area
33.2
Rotatable Bonds
2
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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