Molecule
ID:80182
General Information
Molecular Formula
C₁₁H₁₄BrClN₄O₂
Molecular Mass
349.61146
Exact Mass
347.99886539
Charge
0
InChI
InChI=1S/C11H14BrClN4O2/c1-4-6(13)5-17-7-8(14-10(17)12)15(2)11(19)16(3)9(7)18/h6H,4-5H2,1-3H3
InChIKey
GCBTXQFECWBOJT-UHFFFAOYSA-N
Canonic Smiles
CCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)Cl
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1220088
LogD (pH = 7.4)
2.1220088
Log P
2.1220088
Molar Refractivity
75.7421
Polarizability
28.33276
Polar Surface Area
58.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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