8-[(E)-3-(3,5-dichloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid

Formula:C18H12O6Cl2 Mutagenic:none Tumorigenic:high Reproductive Effective:high 8-[(E)-3-(3,5-dichloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid is a drug-like molecule.

MolName	8-[(E)-3-(3,5-dichloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid
MolecularFormula	C18H12O6Cl2
Smiles	OC(c1cc(/C=C/C(c2cc(Cl)cc(Cl)c2O)=O)c2OCOCc2c1)=O
InChI	InChI=1S/C18H12Cl2O6/c19-12-5-13(16(22)14(20)6-12)15(21)2-1-9-3-10(18(23)24)4-11-7-25-8-26-17(9)11/h1-6,22H,7-8H2,(H,23,24)
InChIK	WGASCDOGBMKMBJ-UHFFFAOYSA-N
TotalMolweight	395.193
Molweight	395.193
MonoisotopicMass	394.001094
CLogP	3.1501
CLogS	-5.734
H Acceptors	6
H Donors	2
TotalSurfaceArea	272.58
Relative PSA	0.26517
PolarSurfaceArea	93.06
Druglikeness	0.0050938
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.46154
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
AcidicOxygens	1
StereoCon

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