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(4E)-10-bromo-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

Formula:C16H7N4O5BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (4E)-10-bromo-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is a drug-like molecule.
MolName(4E)-10-bromo-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
MolecularFormulaC16H7N4O5BrS
Smiles[O-][N+](c1c(/C=C2/Sc3nc4cc(Br)cnc4n3C2=O)cc2OCOc2c1)=O
InChIInChI=1S/C16H7BrN4O5S/c17-8-3-9-14(18-5-8)20-15(22)13(27-16(20)19-9)2-7-1-11-12(26-6-25-11)4-10(7)21(23)24/h1-5H,6H2
InChIKYUVNDBDLVMXQLO-UHFFFAOYSA-N
TotalMolweight447.225
Molweight447.225
MonoisotopicMass445.932052
CLogP2.7032
CLogS-6.19
H Acceptors9
TotalSurfaceArea263.35
Relative PSA0.41678
PolarSurfaceArea137.36
Druglikeness-3.5533
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.51852
Fragments1
Non HAtoms27
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond2
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms5
Aromatic Nitrogens3
AcidicOxygens1
StereoCon

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