Geometry & MOs

Info

ID:

192819

PubChem CID:

78315766

Reduced:

SN4O4C26H31 (1)

Stoich.:

AB4C4D26E31 (1)

Weight, g/mol:

494.198777

ΔHf, kcal/mol:

-62.88

Dipole, Da:

39.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.077239

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(azepan-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide

Drug info:

PubChemData

Smile

C1CCC[NH+](CC1)CCCNC(=O)C2=CC=C(C=C2)CN3C(=O)C4C=C5C(=CC4=NC3=S)OCO5

DOS

IR

Vibrations