4-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid

Formula:C17H10NO4Br Mutagenic:none Tumorigenic:low Reproductive Effective:high 4-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid is a drug-like molecule.

MolName	4-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
MolecularFormula	C17H10NO4Br
Smiles	N#C/C(/c(cc1)ccc1C(O)=O)=C\c(cc1OCOc1c1)c1Br
InChI	InChI=1S/C17H10BrNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21)
InChIK	ZNWWTSLIGUUBGZ-UHFFFAOYSA-N
TotalMolweight	372.173
Molweight	372.173
MonoisotopicMass	370.97932
CLogP	3.6543
CLogS	-5.187
H Acceptors	5
H Donors	1
TotalSurfaceArea	242.43
Relative PSA	0.24626
PolarSurfaceArea	79.55
Druglikeness	-6.6156
Mutagenic	none
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.56522
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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