Geometry & MOs

Info

ID:	167412
PubChem CID:	74823979
Reduced:	N2O4C19H25 (1)
Stoich.:	A2B4C19D25 (1)
Weight, g/mol:	403.156577
ΔH_f, kcal/mol:	-140.66
Dipole, Da:	5.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801228
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

Drug info:

PubChemData

Smile

CCCCNC(=O)C1=CC(=CC=C1)NC(=O)C2CCCCC2C(=O)[O-]

DOS

IR

Vibrations