Geometry & MOs

Info

ID:

165178

PubChem CID:

74512266

Reduced:

BrSO2N3C22H25 (1)

Stoich.:

ABC2D3E22F25 (1)

Weight, g/mol:

299.175953

ΔHf, kcal/mol:

30.71

Dipole, Da:

7.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.142484

Charge, e:

 1

Chem-info

IUPAC name:

N-[2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)C(CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Br)C4=CC=CS4

DOS

IR

Vibrations