(E)-2,4-bis(benzotriazol-1-yl)-1,1-diphenylbut-3-en-1-ol

Formula:C28H22N6O Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-2,4-bis(benzotriazol-1-yl)-1,1-diphenylbut-3-en-1-ol is a drug-like molecule.

MolName	(E)-2,4-bis(benzotriazol-1-yl)-1,1-diphenylbut-3-en-1-ol
MolecularFormula	C28H22N6O
Smiles	OC(C(/C=C/n1nnc2c1cccc2)n1nnc2c1cccc2)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C28H22N6O/c35-28(21-11-3-1-4-12-21,22-13-5-2-6-14-22)27(34-26-18-10-8-16-24(26)30-32-34)19-20-33-25-17-9-7-15-23(25)29-31-33/h1-20,27,35H/t27-/m1/s1
InChIK	MJEJJSBVNPCNJS-HHHXNRCGSA-N
TotalMolweight	458.524
Molweight	458.524
MonoisotopicMass	458.185509
CLogP	3.5528
CLogS	-4.951
H Acceptors	7
H Donors	1
TotalSurfaceArea	350.94
Relative PSA	0.20152
PolarSurfaceArea	81.65
Druglikeness	-2.2975
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.37143
Fragments	1
Non HAtoms	35
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	6
Rings Closures	6
Small Rings	6
Aromatic Rings	6
Aromatic Atoms	30
Sp3Atoms	3
Symmetricatoms	8
Aromatic Nitrogens	6
StereoCon	racemate

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