Geometry & MOs

Info

ID:

178217

PubChem CID:

76297613

Reduced:

SN3O7C23H27 (1)

Stoich.:

AB3C7D23E27 (1)

Weight, g/mol:

461.162057

ΔHf, kcal/mol:

-204.22

Dipole, Da:

11.53

IP(EA), eV:

 -8.49(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC(COC1=CC2=C(C=C1)OCO2)O)NC3=NS(=O)(=O)C4=CC=CC=C43

DOS

IR

Vibrations