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C20H22N3OBrCl | Cheminformatics

N-(4-bromo-2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide

Molecular Formula : C20H22N3OBrCl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-(4-bromo-2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide

MolecularFormula : C20H22N3OBrCl

Smiles : O=C(Nc(ccc(Br)c1)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H21BrClN3O/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1

InChIK : MMPQIBUCTVRXFI-UHFFFAOYSA-O

TotalMolweight : 435.772

Molweight : 435.772

MonoisotopicMass : 434.063475

CLogP : 2.838

CLogS : -4.754

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 312.72

Relative PSA : 0.14595

PolarSurfaceArea : 36.78

Druglikeness : 1.2773

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.69231

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

Request More Details | N-(4-bromo-2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide


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