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C16H12N4O5S | Cheminformatics
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(E)-3-(3-nitrophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide

Molecular Formula : C16H12N4O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(E)-3-(3-nitrophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.

MolName : (E)-3-(3-nitrophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide

MolecularFormula : C16H12N4O5S

Smiles : [O-][N+](c(cc1)ccc1NC(NC(/C=C/c1cc([N+]([O-])=O)ccc1)=O)=S)=O

InChI : InChI=1S/C16H12N4O5S/c21-15(9-4-11-2-1-3-14(10-11)20(24)25)18-16(26)17-12-5-7-13(8-6-12)19(22)23/h1-10H,(H2,17,18,21,26)

InChIK : CQJQBUXVVHYRDM-UHFFFAOYSA-N

TotalMolweight : 372.36

Molweight : 372.36

MonoisotopicMass : 372.052841

CLogP : 1.4755

CLogS : -4.963

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 280.24

Relative PSA : 0.44533

PolarSurfaceArea : 164.86

Druglikeness : -5.5995

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; thio-amide/urea

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon :

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