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[2-[(Z)-[[1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

Formula:C27H17N4O3Cl3S Mutagenic:high Tumorigenic:none Reproductive Effective:none [2-[(Z)-[[1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
MolName[2-[(Z)-[[1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
MolecularFormulaC27H17N4O3Cl3S
SmilesO=C(c1nn(Cc(ccc(Cl)c2)c2Cl)cc1)N/N=C\c(cccc1)c1OC(c(sc1c2cccc1)c2Cl)=O
InChIInChI=1S/C27H17Cl3N4O3S/c28-18-10-9-17(20(29)13-18)15-34-12-11-21(33-34)26(35)32-31-14-16-5-1-3-7-22(16)37-27(36)25-24(30)19-6-2-4-8-23(19)38-25/h1-14H,15H2,(H,32,35)
InChIKFDPUMMSROKYNKW-UHFFFAOYSA-N
TotalMolweight583.882
Molweight583.882
MonoisotopicMass582.008692
CLogP6.8451
CLogS-8.329
H Acceptors7
H Donors1
TotalSurfaceArea412.78
Relative PSA0.2356
PolarSurfaceArea113.82
Druglikeness7.9429
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone
Shape Index0.57895
Fragments1
Non HAtoms38
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings5
Aromatic Atoms26
Sp3Atoms2
Aromatic Nitrogens2
StereoCon

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