4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzene-1,3-disulfonic acid

Formula:C16H10N2O6S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzene-1,3-disulfonic acid is a drug-like molecule.

MolName	4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzene-1,3-disulfonic acid
MolecularFormula	C16H10N2O6S3
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c(ccc(S(O)(=O)=O)c1)c1S(O)(=O)=O
InChI	InChI=1S/C16H10N2O6S3/c17-9-11(16-18-13-3-1-2-4-14(13)25-16)7-10-5-6-12(26(19,20)21)8-15(10)27(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChIK	SXCHDSJXFXEFMS-UHFFFAOYSA-N
TotalMolweight	422.461
Molweight	422.461
MonoisotopicMass	421.970098
CLogP	-1.1188
CLogS	-1.105
H Acceptors	8
H Donors	2
TotalSurfaceArea	278.6
Relative PSA	0.46034
PolarSurfaceArea	190.42
Druglikeness	-3.4542
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Nasty Functions
Shape Index	0.48148
Fragments	1
Non HAtoms	27
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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