(E)-3-(5-bromo-8-nitronaphthalen-1-yl)prop-2-enoic acid

Formula:C13H8NO4Br Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-3-(5-bromo-8-nitronaphthalen-1-yl)prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-(5-bromo-8-nitronaphthalen-1-yl)prop-2-enoic acid
MolecularFormula	C13H8NO4Br
Smiles	[O-][N+](c(c1c(/C=C/C(O)=O)cccc11)ccc1Br)=O
InChI	InChI=1S/C13H8BrNO4/c14-10-5-6-11(15(18)19)13-8(4-7-12(16)17)2-1-3-9(10)13/h1-7H,(H,16,17)
InChIK	GTZPCRYZKCWNRU-UHFFFAOYSA-N
TotalMolweight	322.114
Molweight	322.114
MonoisotopicMass	320.96367
CLogP	2.4719
CLogS	-4.899
H Acceptors	5
H Donors	1
TotalSurfaceArea	200.76
Relative PSA	0.28173
PolarSurfaceArea	83.12
Druglikeness	-6.724
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.47368
Fragments	1
Non HAtoms	19
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	2
AcidicOxygens	2
StereoCon

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