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C22H23N3BrS | Cheminformatics
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4-(4-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole

Molecular Formula : C22H23N3BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-(4-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole is a drug-like molecule.

MolName : 4-(4-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole

MolecularFormula : C22H23N3BrS

Smiles : Brc(cc1)ccc1-c1csc(N2CC[NH+](C/C=C/c3ccccc3)CC2)n1

InChI : InChI=1S/C22H22BrN3S/c23-20-10-8-19(9-11-20)21-17-27-22(24-21)26-15-13-25(14-16-26)12-4-7-18-5-2-1-3-6-18/h1-11,17H,12-16H2/p+1

InChIK : PSPLFOKUVODUJI-UHFFFAOYSA-O

TotalMolweight : 441.416

Molweight : 441.416

MonoisotopicMass : 440.079603

CLogP : 3.6083

CLogS : -5.406

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 322.55

Relative PSA : 0.16267

PolarSurfaceArea : 48.81

Druglikeness : 1.7065

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.7037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 6

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 2

StereoCon :

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1 - 4-(4-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole
2 - 4-(4-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole
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