Molecule

ID:89992

General Information
Structure
Molecular Formula
C₁₀H₁₃BrN₂O₂
Molecular Mass
273.12642
Exact Mass
272.01603967
Charge
0
InChI
InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)
InChIKey
LSFAQGJWQMNXLP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc(nc1)Br
Isomeric Smiles
n1c(ccc(c1)NC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
12.304061
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.640804
LogD (pH = 7.4)
2.640804
Log P
2.6408093
Molar Refractivity
62.6583
Polarizability
23.472448
Polar Surface Area
51.22
Rotatable Bonds
3
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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