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C16H12N4O5S | Cheminformatics

(E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

Molecular Formula : C16H12N4O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

MolecularFormula : C16H12N4O5S

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

InChI : InChI=1S/C16H12N4O5S/c17-10-12(8-11-2-1-3-14(9-11)20(22)23)16(21)19-13-4-6-15(7-5-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25)

InChIK : IOJDNTUTENFEDU-UHFFFAOYSA-N

TotalMolweight : 372.36

Molweight : 372.36

MonoisotopicMass : 372.052841

CLogP : 0.8307

CLogS : -4.129

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 269.42

Relative PSA : 0.41693

PolarSurfaceArea : 167.25

Druglikeness : -4.2

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.57692

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 : 2

Symmetricatoms : 3

Amides : 2

AcidicOxygens : 1

StereoCon :

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