3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

Formula:C17H12O5 Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is a drug-like molecule.

MolName	3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
MolecularFormula	C17H12O5
Smiles	OC(C(C=CC=C1)=O)=C1C(/C=C/c(cc1)cc2c1OCO2)=O
InChI	InChI=1S/C17H12O5/c18-13(12-3-1-2-4-14(19)17(12)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2,(H,19,20)
InChIK	JEZLGHUPGPOHDO-UHFFFAOYSA-N
TotalMolweight	296.277
Molweight	296.277
MonoisotopicMass	296.068475
CLogP	2.0856
CLogS	-3.616
H Acceptors	5
H Donors	1
TotalSurfaceArea	224.29
Relative PSA	0.26385
PolarSurfaceArea	72.83
Druglikeness	1.5196
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.54545
Fragments	1
Non HAtoms	22
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
StereoCon

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1 - 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one | 2 - 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

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