(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

Formula:C17H12N4O5 Mutagenic:high Tumorigenic:high Reproductive Effective:none (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.

MolName	(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
MolecularFormula	C17H12N4O5
Smiles	[O-][N+](c1cc(/C=C/C(OCN2N=Nc(cccc3)c3C2=O)=O)ccc1)=O
InChI	InChI=1S/C17H12N4O5/c22-16(9-8-12-4-3-5-13(10-12)21(24)25)26-11-20-17(23)14-6-1-2-7-15(14)18-19-20/h1-10H,11H2
InChIK	NQRSCYJBAADVEW-UHFFFAOYSA-N
TotalMolweight	352.305
Molweight	352.305
MonoisotopicMass	352.080771
CLogP	1.8103
CLogS	-4.881
H Acceptors	9
TotalSurfaceArea	262.27
Relative PSA	0.35486
PolarSurfaceArea	117.15
Druglikeness	-10.126
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.61538
Fragments	1
Non HAtoms	26
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
AcidicOxygens	1
StereoCon

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