4-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

Formula:C21H13N3O3 Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	4-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
MolecularFormula	C21H13N3O3
Smiles	N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1ccc(-c(cc2)ccc2C(O)=O)o1
InChI	InChI=1S/C21H13N3O3/c22-12-15(20-23-17-3-1-2-4-18(17)24-20)11-16-9-10-19(27-16)13-5-7-14(8-6-13)21(25)26/h1-11H,(H,23,24)(H,25,26)
InChIK	AHBIRSCEARQARK-UHFFFAOYSA-N
TotalMolweight	355.352
Molweight	355.352
MonoisotopicMass	355.095692
CLogP	3.0753
CLogS	-4.597
H Acceptors	6
H Donors	2
TotalSurfaceArea	275.92
Relative PSA	0.28548
PolarSurfaceArea	102.91
Druglikeness	-2.443
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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