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C18H20N2OBrS | Cheminformatics

(5-bromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C18H20N2OBrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (5-bromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C18H20N2OBrS

Smiles : O=C(c(s1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C18H19BrN2OS/c19-17-9-8-16(23-17)18(22)21-13-11-20(12-14-21)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/p+1

InChIK : YUXOQMOFSAGSCF-UHFFFAOYSA-O

TotalMolweight : 392.34

Molweight : 392.34

MonoisotopicMass : 391.047969

CLogP : 2.3094

CLogS : -3.529

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 281.78

Relative PSA : 0.19356

PolarSurfaceArea : 52.99

Druglikeness : 1.211

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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