(4-nitrophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Formula:C22H24N2O6S Mutagenic:none Tumorigenic:none Reproductive Effective:none (4-nitrophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is a drug-like molecule.

MolName	(4-nitrophenyl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
MolecularFormula	C22H24N2O6S
Smiles	[O-][N+](c1ccc(COC(/C=C/c(cc2)ccc2S(N2CCCCCC2)(=O)=O)=O)cc1)=O
InChI	InChI=1S/C22H24N2O6S/c25-22(30-17-19-5-10-20(11-6-19)24(26)27)14-9-18-7-12-21(13-8-18)31(28,29)23-15-3-1-2-4-16-23/h5-14H,1-4,15-17H2
InChIK	YJFUIZKWGZCKFE-UHFFFAOYSA-N
TotalMolweight	444.507
Molweight	444.507
MonoisotopicMass	444.135508
CLogP	2.9471
CLogS	-4.275
H Acceptors	8
TotalSurfaceArea	332.64
Relative PSA	0.25731
PolarSurfaceArea	117.88
Druglikeness	-16.865
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	8
Amides	1
AcidicOxygens	1
StereoCon

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