[(E)-(1-amino-2-thiophen-2-ylethylidene)amino] 4-nitrobenzoate

Formula:C13H11N3O4S Mutagenic:high Tumorigenic:high Reproductive Effective:low [(E)-(1-amino-2-thiophen-2-ylethylidene)amino] 4-nitrobenzoate is a drug-like molecule.

MolName	[(E)-(1-amino-2-thiophen-2-ylethylidene)amino] 4-nitrobenzoate
MolecularFormula	C13H11N3O4S
Smiles	N/C(/Cc1cccs1)=N/OC(c(cc1)ccc1[N+]([O-])=O)=O
InChI	InChI=1S/C13H11N3O4S/c14-12(8-11-2-1-7-21-11)15-20-13(17)9-3-5-10(6-4-9)16(18)19/h1-7H,8H2,(H2,14,15)
InChIK	FWOQTPJVTCPJJE-UHFFFAOYSA-N
TotalMolweight	305.313
Molweight	305.313
MonoisotopicMass	305.047027
CLogP	2.0152
CLogS	-3.971
H Acceptors	7
H Donors	1
TotalSurfaceArea	225.63
Relative PSA	0.44586
PolarSurfaceArea	138.74
Druglikeness	-5.2564
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.66667
Fragments	1
Non HAtoms	21
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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