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[3-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

Formula:C27H17N2O3I Mutagenic:low Tumorigenic:high Reproductive Effective:none [3-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is not a drug-like molecule.
MolName[3-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
MolecularFormulaC27H17N2O3I
SmilesN#C/C(/C(Nc1cccc(I)c1)=O)=C\c1cc(OC(c2cccc3ccccc23)=O)ccc1
InChIInChI=1S/C27H17IN2O3/c28-21-9-5-10-22(16-21)30-26(31)20(17-29)14-18-6-3-11-23(15-18)33-27(32)25-13-4-8-19-7-1-2-12-24(19)25/h1-16H,(H,30,31)
InChIKJHFCROGPIFYMFS-UHFFFAOYSA-N
TotalMolweight544.343
Molweight544.343
MonoisotopicMass544.028391
CLogP6.0503
CLogS-7.862
H Acceptors5
H Donors1
TotalSurfaceArea357.04
Relative PSA0.17113
PolarSurfaceArea79.19
Druglikeness-1.3537
Mutageniclow
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.54545
Fragments1
Non HAtoms33
NonCHAtoms6
Electronegative Atoms6
Rotatable Bond6
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms1
Amides1
StereoCon

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