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N-[2-[(2Z)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

Formula:C15H12N3O5I Mutagenic:high Tumorigenic:high Reproductive Effective:none N-[2-[(2Z)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
MolNameN-[2-[(2Z)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
MolecularFormulaC15H12N3O5I
SmilesO=C(CNC(c(cc1)cc2c1OCO2)=O)N/N=C\c(o1)ccc1I
InChIInChI=1S/C15H12IN3O5/c16-13-4-2-10(24-13)6-18-19-14(20)7-17-15(21)9-1-3-11-12(5-9)23-8-22-11/h1-6H,7-8H2,(H,17,21)(H,19,20)
InChIKSOJBXAPJLHLZHB-UHFFFAOYSA-N
TotalMolweight441.176
Molweight441.176
MonoisotopicMass440.98217
CLogP2.1199
CLogS-4.66
H Acceptors8
H Donors2
TotalSurfaceArea266.19
Relative PSA0.35546
PolarSurfaceArea102.16
Druglikeness7.6505
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.66667
Fragments1
Non HAtoms24
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond5
Rings Closures3
Small Rings3
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms4
Amides1
StereoCon

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