Geometry & MOs

Info

ID:	173349
PubChem CID:	75625762
Reduced:	ClOSN6H13C16 (1)
Stoich.:	ABCD6E13F16 (1)
Weight, g/mol:	391.166269
ΔH_f, kcal/mol:	88.67
Dipole, Da:	6.43
IP(EA), eV:	-9.1(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-chlorophenyl)propyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CSC3C2C(=O)NC(N3)CN4C=NN=C4C#N)Cl

DOS

IR

Vibrations