(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(4-nitrophenyl)acetyl]amino]propanoic acid

Formula:C18H16N2O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(4-nitrophenyl)acetyl]amino]propanoic acid is a drug-like molecule.

MolName	(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(4-nitrophenyl)acetyl]amino]propanoic acid
MolecularFormula	C18H16N2O7
Smiles	[O-][N+](c1ccc(CC(N[C@@H](CC(O)=O)c(cc2)cc3c2OCO3)=O)cc1)=O
InChI	InChI=1S/C18H16N2O7/c21-17(7-11-1-4-13(5-2-11)20(24)25)19-14(9-18(22)23)12-3-6-15-16(8-12)27-10-26-15/h1-6,8,14H,7,9-10H2,(H,19,21)(H,22,23)/t14-/m0/s1
InChIK	PQFSWUOMCYDAPB-AWEZNQCLSA-N
TotalMolweight	372.332
Molweight	372.332
MonoisotopicMass	372.095753
CLogP	1.1692
CLogS	-3.896
H Acceptors	9
H Donors	2
TotalSurfaceArea	270.28
Relative PSA	0.37391
PolarSurfaceArea	130.68
Druglikeness	-2.5328
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.55556
Fragments	1
Non HAtoms	27
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	this enantiomer

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