Geometry & MOs

Info

ID:	77405
PubChem CID:	48428594
Reduced:	ClOS2N4C19H19 (1)
Stoich.:	ABC2D4E19F19 (1)
Weight, g/mol:	397.157246
ΔH_f, kcal/mol:	39.57
Dipole, Da:	3.09
IP(EA), eV:	-8.47(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methyl-3-[3-oxo-3-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)N3CCCN(CC3)C4=NC=CS4

DOS

IR

Vibrations