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C19H22N4O4BrS | Cheminformatics

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide

Molecular Formula : C19H22N4O4BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide

MolecularFormula : C19H22N4O4BrS

Smiles : Oc1cccc(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)c1

InChI : InChI=1S/C19H21BrN4O4S/c20-16-4-6-18(7-5-16)29(27,28)24-10-8-23(9-11-24)14-19(26)22-21-13-15-2-1-3-17(25)12-15/h1-7,12-13,25H,8-11,14H2,(H,22,26)/p+1

InChIK : PUIBIMAUUDTHKK-UHFFFAOYSA-O

TotalMolweight : 482.378

Molweight : 482.378

MonoisotopicMass : 481.054512

CLogP : 0.2685

CLogS : -2.729

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 330.49

Relative PSA : 0.29904

PolarSurfaceArea : 111.89

Druglikeness : 4.4113

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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