2-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-5-bromobenzoic acid

Formula:C18H9N4O3Br Mutagenic:high Tumorigenic:high Reproductive Effective:high 2-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-5-bromobenzoic acid is a drug-like molecule.

MolName	2-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-5-bromobenzoic acid
MolecularFormula	C18H9N4O3Br
Smiles	NC(/C(/C#N)=C/c1ccc(-c(ccc(Br)c2)c2C(O)=O)o1)=C(C#N)C#N
InChI	InChI=1S/C18H9BrN4O3/c19-12-1-3-14(15(6-12)18(24)25)16-4-2-13(26-16)5-10(7-20)17(23)11(8-21)9-22/h1-6H,23H2,(H,24,25)
InChIK	QEZJVWBHZOBALV-UHFFFAOYSA-N
TotalMolweight	409.198
Molweight	409.198
MonoisotopicMass	407.985802
CLogP	1.2143
CLogS	-5.842
H Acceptors	7
H Donors	2
TotalSurfaceArea	286.72
Relative PSA	0.33552
PolarSurfaceArea	147.83
Druglikeness	-9.2489
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; 1,1-dinitrile
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	1
Symmetricatoms	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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