Geometry & MOs

Info

ID:	185147
PubChem CID:	77261929
Reduced:	ClNSO6C29H32 (1)
Stoich.:	ABCD6E29F32 (1)
Weight, g/mol:	309.04767
ΔH_f, kcal/mol:	-223.3
Dipole, Da:	4.06
IP(EA), eV:	-8.59(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-2-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CSC4=CC=CC(=C4C)C(=O)N)O)O)O)Cl

DOS

IR

Vibrations