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

Formula:C19H10N4O5 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.

MolName	5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzene-1,3-dicarboxylic acid
MolecularFormula	C19H10N4O5
Smiles	NC(/C(/C#N)=C/c1ccc(-c2cc(C(O)=O)cc(C(O)=O)c2)o1)=C(C#N)C#N
InChI	InChI=1S/C19H10N4O5/c20-7-13(17(23)14(8-21)9-22)6-15-1-2-16(28-15)10-3-11(18(24)25)5-12(4-10)19(26)27/h1-6H,23H2,(H,24,25)(H,26,27)
InChIK	MRLJNFHJAOYJBZ-UHFFFAOYSA-N
TotalMolweight	374.311
Molweight	374.311
MonoisotopicMass	374.065121
CLogP	-0.0258
CLogS	-5.021
H Acceptors	9
H Donors	3
TotalSurfaceArea	292.19
Relative PSA	0.4187
PolarSurfaceArea	185.13
Druglikeness	-7.4589
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB; 1,1-dinitrile
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	2
Symmetricatoms	7
BasicNitrogens	1
AcidicOxygens	2
StereoCon

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