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(3S)-N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

Formula:C25H22N3O5Br Mutagenic:high Tumorigenic:none Reproductive Effective:none (3S)-N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is not a drug-like molecule.
MolName(3S)-N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
MolecularFormulaC25H22N3O5Br
SmilesO=C(CNC([C@H]1Oc(cccc2)c2OC1)=O)N/N=C\c(cc(cc1)Br)c1OCc1ccccc1
InChIInChI=1S/C25H22BrN3O5/c26-19-10-11-20(32-15-17-6-2-1-3-7-17)18(12-19)13-28-29-24(30)14-27-25(31)23-16-33-21-8-4-5-9-22(21)34-23/h1-13,23H,14-16H2,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKTVTMBXUKLIHUCY-QHCPKHFHSA-N
TotalMolweight524.37
Molweight524.37
MonoisotopicMass523.074283
CLogP3.9007
CLogS-5.685
H Acceptors8
H Donors2
TotalSurfaceArea364.87
Relative PSA0.24806
PolarSurfaceArea98.25
Druglikeness4.4181
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.61765
Fragments1
Non HAtoms34
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms7
Symmetricatoms2
Amides1
StereoConthis enantiomer

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