Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C19H21N3OCl | Cheminformatics

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

Molecular Formula : C19H21N3OCl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C19H21N3OCl

Smiles : O=C(c1cccnc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C19H20ClN3O/c20-18-17(9-4-10-21-18)19(24)23-14-12-22(13-15-23)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/p+1

InChIK : SQAXDCPMJDUXNH-UHFFFAOYSA-O

TotalMolweight : 342.849

Molweight : 342.849

MonoisotopicMass : 342.137314

CLogP : 1.2154

CLogS : -2.372

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 281.39

Relative PSA : 0.16045

PolarSurfaceArea : 37.64

Druglikeness : 2.9905

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 24

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

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

Request More Details | (2-chloropyridin-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments