5-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Formula:C22H13N3O5 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.

MolName	5-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzene-1,3-dicarboxylic acid
MolecularFormula	C22H13N3O5
Smiles	N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1ccc(-c2cc(C(O)=O)cc(C(O)=O)c2)o1
InChI	InChI=1S/C22H13N3O5/c23-11-15(20-24-17-3-1-2-4-18(17)25-20)10-16-5-6-19(30-16)12-7-13(21(26)27)9-14(8-12)22(28)29/h1-10H,(H,24,25)(H,26,27)(H,28,29)
InChIK	MMNLJJZIZSUZEM-UHFFFAOYSA-N
TotalMolweight	399.361
Molweight	399.361
MonoisotopicMass	399.085522
CLogP	2.5604
CLogS	-4.61
H Acceptors	8
H Donors	3
TotalSurfaceArea	300.02
Relative PSA	0.34968
PolarSurfaceArea	140.21
Druglikeness	-2.443
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	2
Symmetricatoms	5
Aromatic Nitrogens	2
BasicNitrogens	1
AcidicOxygens	2
StereoCon

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