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C22H23N2OCl2 | Cheminformatics
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(E)-3-(3,4-dichlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

Molecular Formula : C22H23N2OCl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one

MolecularFormula : C22H23N2OCl2

Smiles : O=C(/C=C/c(cc1)cc(Cl)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C22H22Cl2N2O/c23-20-10-8-19(17-21(20)24)9-11-22(27)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 : RQBVCMRXOPLUHF-UHFFFAOYSA-O

TotalMolweight : 402.344

Molweight : 402.344

MonoisotopicMass : 401.118742

CLogP : 3.0541

CLogS : -4.51

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 324.55

Relative PSA : 0.10532

PolarSurfaceArea : 24.75

Druglikeness : 1.7574

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 : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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1 - (E)-3-(3,4-dichlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one
2 - (E)-3-(3,4-dichlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]prop-2-en-1-one
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