Molecule

ID:63145

General Information
Structure
Molecular Formula
C₁₃H₁₄BrClN₂O₂
Molecular Mass
345.61946
Exact Mass
343.99271738
Charge
0
InChI
InChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)17-7-8(5-15)10-4-9(14)6-16-11(10)17/h4,6-7H,5H2,1-3H3
InChIKey
SHRIZQSBVKMZHE-UHFFFAOYSA-N
Canonic Smiles
ClCc1cn(c2c1cc(Br)cn2)C(=O)OC(C)(C)C
Isomeric Smiles
c1c(Br)cc2c(CCl)cn(C(=O)OC(C)(C)C)c2n1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.570852
LogD (pH = 7.4)
3.570852
Log P
3.570852
Molar Refractivity
77.1294
Polarizability
30.458834
Polar Surface Area
44.12
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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