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C21H22N2O3Cl | Cheminformatics
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(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one

Molecular Formula : C21H22N2O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one

MolecularFormula : C21H22N2O3Cl

Smiles : O=C(/C=C/c(cc1)ccc1Cl)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C21H21ClN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/p+1

InChIK : PVCWWLRLTDDZIR-UHFFFAOYSA-O

TotalMolweight : 385.87

Molweight : 385.87

MonoisotopicMass : 385.131895

CLogP : 1.7983

CLogS : -3.968

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 302.89

Relative PSA : 0.17888

PolarSurfaceArea : 43.21

Druglikeness : 1.6881

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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1 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
2 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
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