Geometry & MOs

Info

ID:

170030

PubChem CID:

75185246

Reduced:

SN4O8C29H31 (1)

Stoich.:

AB4C8D29E31 (1)

Weight, g/mol:

492.159804

ΔHf, kcal/mol:

-242.28

Dipole, Da:

4.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.975117

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(4-chlorophenyl)ethyl]-3-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)C[N+]2=C3C=CSC3C(=O)N(C2=O)CCC(=O)NCC4=CC5=C(C=C4)OCO5)OC

DOS

IR

Vibrations