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C13H10N4O5S | Cheminformatics
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2-[[(5E)-5-[(3-nitrophenyl)methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

Molecular Formula : C13H10N4O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2-[[(5E)-5-[(3-nitrophenyl)methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is a drug-like molecule.

MolName : 2-[[(5E)-5-[(3-nitrophenyl)methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

MolecularFormula : C13H10N4O5S

Smiles : NC(CSC(NC(/C1=C\c2cc([N+]([O-])=O)ccc2)=O)=NC1=O)=O

InChI : InChI=1S/C13H10N4O5S/c14-10(18)6-23-13-15-11(19)9(12(20)16-13)5-7-2-1-3-8(4-7)17(21)22/h1-5H,6H2,(H2,14,18)(H,15,16,19,20)

InChIK : KFKGXAFLPUIISG-UHFFFAOYSA-N

TotalMolweight : 334.311

Molweight : 334.311

MonoisotopicMass : 334.037191

CLogP : -1.1341

CLogS : -3.332

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 235.59

Relative PSA : 0.53173

PolarSurfaceArea : 172.74

Druglikeness : -1.1233

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Amides : 2

AcidicOxygens : 1

StereoCon :

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