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C20H21N3O3Cl | Cheminformatics

(4-chloro-2-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C20H21N3O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (4-chloro-2-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C20H21N3O3Cl

Smiles : [O-][N+](c(cc(cc1)Cl)c1C(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O)=O

InChI : InChI=1S/C20H20ClN3O3/c21-17-8-9-18(19(15-17)24(26)27)20(25)23-13-11-22(12-14-23)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1

InChIK : MISLXTACRFCLJW-UHFFFAOYSA-O

TotalMolweight : 386.858

Molweight : 386.858

MonoisotopicMass : 386.127144

CLogP : 2.5121

CLogS : -3.864

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 306.3

Relative PSA : 0.2109

PolarSurfaceArea : 70.57

Druglikeness : -1.8295

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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