(1E)-1-(benzotriazol-1-yl)-N,N-dibenzyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine

Formula:C24H18N5O2Cl3 Mutagenic:high Tumorigenic:high Reproductive Effective:high (1E)-1-(benzotriazol-1-yl)-N,N-dibenzyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine is not a drug-like molecule.

MolName	(1E)-1-(benzotriazol-1-yl)-N,N-dibenzyl-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-amine
MolecularFormula	C24H18N5O2Cl3
Smiles	[O-][N+](/C(/C(Cl)=C(Cl)Cl)=C(\N(Cc1ccccc1)Cc1ccccc1)/n1nnc2c1cccc2)=O
InChI	InChI=1S/C24H18Cl3N5O2/c25-21(23(26)27)22(32(33)34)24(31-20-14-8-7-13-19(20)28-29-31)30(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIK	HSEBIOQFCXVKQU-UHFFFAOYSA-N
TotalMolweight	514.799
Molweight	514.799
MonoisotopicMass	513.052606
CLogP	6.3043
CLogS	-6.839
H Acceptors	7
TotalSurfaceArea	367.69
Relative PSA	0.17074
PolarSurfaceArea	79.77
Druglikeness	-6.6195
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene
Shape Index	0.35294
Fragments	1
Non HAtoms	34
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	3
Symmetricatoms	10
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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