Geometry & MOs

Info

ID:	176456
PubChem CID:	76050809
Reduced:	ClO2N4C23H23 (1)
Stoich.:	AB2C4D23E23 (1)
Weight, g/mol:	311.130363
ΔH_f, kcal/mol:	-29.83
Dipole, Da:	3.77
IP(EA), eV:	-8.76(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-methylmorpholine-4-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=C(C(=N2)C)CC(=O)N3C(CC4=CC=CC=C43)C(=O)N)C)Cl

DOS

IR

Vibrations