Geometry & MOs

Info

ID:	170033
PubChem CID:	75185550
Reduced:	N4O5C25H25 (1)
Stoich.:	A4B5C25D25 (1)
Weight, g/mol:	580.281633
ΔH_f, kcal/mol:	-126.62
Dipole, Da:	2.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.058779
Charge, e:	0

Chem-info

IUPAC name:

5-[1-[2-[benzyl(ethyl)amino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[2-(4-chlorophenyl)ethyl]pentanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)CCC(=O)NCC4=CC=CO4

DOS

IR

Vibrations