1-[(E)-1,1-bis(benzotriazol-1-yl)-4-phenylbut-3-enyl]benzotriazole

Formula:C28H21N9 Mutagenic:high Tumorigenic:high Reproductive Effective:none 1-[(E)-1,1-bis(benzotriazol-1-yl)-4-phenylbut-3-enyl]benzotriazole is not a drug-like molecule.

MolName	1-[(E)-1,1-bis(benzotriazol-1-yl)-4-phenylbut-3-enyl]benzotriazole
MolecularFormula	C28H21N9
Smiles	C(C(n1nnc2c1cccc2)(n1nnc2c1cccc2)n1nnc2c1cccc2)/C=C/c1ccccc1
InChI	InChI=1S/C28H21N9/c1-2-11-21(12-3-1)13-10-20-28(35-25-17-7-4-14-22(25)29-32-35,36-26-18-8-5-15-23(26)30-33-36)37-27-19-9-6-16-24(27)31-34-37/h1-19H,20H2
InChIK	RABKRKURDCKHSL-UHFFFAOYSA-N
TotalMolweight	483.538
Molweight	483.538
MonoisotopicMass	483.191991
CLogP	6.1297
CLogS	-6.941
H Acceptors	9
TotalSurfaceArea	367.17
Relative PSA	0.2354
PolarSurfaceArea	92.13
Druglikeness	-4.6149
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.35135
Fragments	1
Non HAtoms	37
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	7
Small Rings	7
Aromatic Rings	7
Aromatic Atoms	33
Sp3Atoms	2
Symmetricatoms	20
Aromatic Nitrogens	9
StereoCon

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