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C16H11N3O4Cl2S | Cheminformatics
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(E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

Molecular Formula : C16H11N3O4Cl2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName : (E)-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

MolecularFormula : C16H11N3O4Cl2S

Smiles : [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2Cl)cc(Cl)c2O)=S)=O)c1)=O

InChI : InChI=1S/C16H11Cl2N3O4S/c17-12-7-10(8-13(18)15(12)23)19-16(26)20-14(22)5-4-9-2-1-3-11(6-9)21(24)25/h1-8,23H,(H2,19,20,22,26)

InChIK : BOGTYCUGFDVCBE-UHFFFAOYSA-N

TotalMolweight : 412.252

Molweight : 412.252

MonoisotopicMass : 410.984731

CLogP : 3.2634

CLogS : -5.679

H Acceptors : 7

H Donors : 3

TotalSurfaceArea : 293.76

Relative PSA : 0.36588

PolarSurfaceArea : 139.27

Druglikeness : -5.4566

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; thio-amide/urea

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :

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