Geometry & MOs

Info

ID:

170029

PubChem CID:

75185245

Reduced:

SN3O5C25H25 (1)

Stoich.:

AB3C5D25E25 (1)

Weight, g/mol:

595.18626

ΔHf, kcal/mol:

-127.65

Dipole, Da:

6.41

IP(EA), eV:

 -8.89(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C3C=CSC3C(=O)N(C2=O)CCC(=O)NCC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations