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C22H24N2OBr | Cheminformatics
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(E)-3-(4-bromophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

Molecular Formula : C22H24N2OBr | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |
(E)-3-(4-bromophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(4-bromophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

MolecularFormula : C22H24N2OBr

Smiles : O=C(/C=C/c(cc1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C22H23BrN2O/c23-21-11-8-20(9-12-21)10-13-22(26)25-17-15-24(16-18-25)14-4-7-19-5-2-1-3-6-19/h1-13H,14-18H2/p+1

InChIK : CPYPOFDKEYKBIZ-UHFFFAOYSA-O

TotalMolweight : 412.35

Molweight : 412.35

MonoisotopicMass : 411.107199

CLogP : 2.5673

CLogS : -3.872

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 312.34

Relative PSA : 0.10943

PolarSurfaceArea : 24.75

Druglikeness : -0.082056

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.73077

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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