Geometry & MOs

Info

ID:

165349

PubChem CID:

74535999

Reduced:

N2O4H17C22 (1)

Stoich.:

A2B4C17D22 (1)

Weight, g/mol:

400.156912

ΔHf, kcal/mol:

1.13

Dipole, Da:

10.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.770144

Charge, e:

 0

Chem-info

IUPAC name:

N'-(4-methylbenzoyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbohydrazide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=NOC(=C3)C)C4=CC=CC=C4)[O-]

DOS

IR

Vibrations