Geometry & MOs

Info

ID:

165860

PubChem CID:

74606002

Reduced:

ClNS2O3H17C20 (1)

Stoich.:

ABC2D3E17F20 (1)

Weight, g/mol:

309.205242

ΔHf, kcal/mol:

-8.01

Dipole, Da:

6.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756381

Charge, e:

 0

Chem-info

IUPAC name:

N-butyl-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-methylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCCCOC2=CC=CC(=C2)C=C3C(=NC(=S)S3)[O-])Cl

DOS

IR

Vibrations