Geometry & MOs

Info

ID:

195392

PubChem CID:

78681293

Reduced:

FOS2N3C20H23 (1)

Stoich.:

ABC2D3E20F23 (1)

Weight, g/mol:

306.078662

ΔHf, kcal/mol:

-2.52

Dipole, Da:

4.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.030329

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-oxo-4aH-quinazoline-7-carboxylate

Drug info:

PubChemData

Smile

CC[NH+](CC1NC2C(C(=CS2)C3=CC=C(C=C3)F)C(=O)N1)CC4=CC=CS4

DOS

IR

Vibrations