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(4E)-2-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]iminomethyl]-4-(naphthalen-1-ylhydrazinylidene)cyclohexa-2,5-dien-1-one

Formula:C34H21N4O2Br Mutagenic:high Tumorigenic:high Reproductive Effective:none (4E)-2-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]iminomethyl]-4-(naphthalen-1-ylhydrazinylidene)cyclohexa-2,5-dien-1-one is not a drug-like molecule.
MolName(4E)-2-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]iminomethyl]-4-(naphthalen-1-ylhydrazinylidene)cyclohexa-2,5-dien-1-one
MolecularFormulaC34H21N4O2Br
SmilesO=C(C=C1)C(/C=N/c(cc2)cc3c2oc(-c2c(cccc4Br)c4ccc2)n3)=C/C1=N/Nc1cccc2ccccc12
InChIInChI=1S/C34H21BrN4O2/c35-29-12-5-9-26-27(29)10-4-11-28(26)34-37-31-19-23(15-17-33(31)41-34)36-20-22-18-24(14-16-32(22)40)38-39-30-13-3-7-21-6-1-2-8-25(21)30/h1-20,39H
InChIKASUVQFBYFMNXRR-UHFFFAOYSA-N
TotalMolweight597.471
Molweight597.471
MonoisotopicMass596.084787
CLogP8.8429
CLogS-10.293
H Acceptors6
H Donors1
TotalSurfaceArea418.31
Relative PSA0.17356
PolarSurfaceArea79.85
Druglikeness1.6692
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; imine/hydrazone of aldehyde
Shape Index0.53659
Fragments1
Non HAtoms41
NonCHAtoms7
Electronegative Atoms7
Rotatable Bond5
Rings Closures7
Small Rings7
Aromatic Rings6
Aromatic Atoms29
Aromatic Nitrogens1
StereoCon

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