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C20H21N2OCl2 | Cheminformatics

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

Molecular Formula : C20H21N2OCl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

MolecularFormula : C20H21N2OCl2

Smiles : O=C(/C=C/c(cc1)cc(Cl)c1Cl)N1CC[NH+](Cc2ccccc2)CC1

InChI : InChI=1S/C20H20Cl2N2O/c21-18-8-6-16(14-19(18)22)7-9-20(25)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/p+1

InChIK : YHSACPZDASKGQX-UHFFFAOYSA-O

TotalMolweight : 376.306

Molweight : 376.306

MonoisotopicMass : 375.103092

CLogP : 2.2929

CLogS : -3.993

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 298.05

Relative PSA : 0.11468

PolarSurfaceArea : 24.75

Druglikeness : 1.7574

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

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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