2-(3-bromophenoxy)ethyl (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

Formula:C29H22NO5Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-(3-bromophenoxy)ethyl (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.

MolName	2-(3-bromophenoxy)ethyl (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
MolecularFormula	C29H22NO5Br
Smiles	O=C(c1c(CC/C2=C\c(cc3)cc4c3OCO4)c2nc2ccccc12)OCCOc1cccc(Br)c1
InChI	InChI=1S/C29H22BrNO5/c30-20-4-3-5-21(16-20)33-12-13-34-29(32)27-22-6-1-2-7-24(22)31-28-19(9-10-23(27)28)14-18-8-11-25-26(15-18)36-17-35-25/h1-8,11,14-16H,9-10,12-13,17H2
InChIK	ICWBKBIFJPOKHB-UHFFFAOYSA-N
TotalMolweight	544.4
Molweight	544.4
MonoisotopicMass	543.068135
CLogP	6.5158
CLogS	-7.466
H Acceptors	6
TotalSurfaceArea	369.03
Relative PSA	0.17345
PolarSurfaceArea	66.88
Druglikeness	-9.6049
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.52778
Fragments	1
Non HAtoms	36
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	7
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	9
Aromatic Nitrogens	1
StereoCon

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1 - 2-(3-bromophenoxy)ethyl (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - 2-(3-bromophenoxy)ethyl (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

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