Geometry & MOs

Info

ID:	44958
PubChem CID:	10506829
Reduced:	O7C33H40 (1)
Stoich.:	A7B33C40 (1)
Weight, g/mol:	548.278741
ΔH_f, kcal/mol:	-160.78
Dipole, Da:	5.04
IP(EA), eV:	-9.2(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OC1C[C@@H]([C@H](CC(C#C[C@@H]([C@H](C#C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O)OC)OC

DOS

IR

Vibrations