Geometry & MOs

Info

ID:

164993

PubChem CID:

74480647

Reduced:

SN3O4H8C11 (1)

Stoich.:

AB3C4D8E11 (1)

Weight, g/mol:

373.223966

ΔHf, kcal/mol:

33.98

Dipole, Da:

6.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.211529

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C=CC2=NC(=O)C(C(=N2)[O-])[N+](=O)[O-]

DOS

IR

Vibrations