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

Formula:C18H13O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 8-[(E)-3-(5-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid is a drug-like molecule.

MolName	8-[(E)-3-(5-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid
MolecularFormula	C18H13O6Cl
Smiles	OC(c1cc(/C=C/C(c(cc(cc2)Cl)c2O)=O)c2OCOCc2c1)=O
InChI	InChI=1S/C18H13ClO6/c19-13-2-4-16(21)14(7-13)15(20)3-1-10-5-11(18(22)23)6-12-8-24-9-25-17(10)12/h1-7,21H,8-9H2,(H,22,23)
InChIK	UDYZHBFCKOOZJD-UHFFFAOYSA-N
TotalMolweight	360.748
Molweight	360.748
MonoisotopicMass	360.040067
CLogP	2.5441
CLogS	-4.998
H Acceptors	6
H Donors	2
TotalSurfaceArea	257.16
Relative PSA	0.28107
PolarSurfaceArea	93.06
Druglikeness	0.0050938
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.48
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
AcidicOxygens	1
StereoCon

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