Geometry & MOs

Info

ID:	16396
PubChem CID:	466716
Reduced:	N4O5C29H34 (1)
Stoich.:	A4B5C29D34 (1)
Weight, g/mol:	518.25292
ΔH_f, kcal/mol:	-126.62
Dipole, Da:	5.41
IP(EA), eV:	-8.93(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R,6R)-5-benzyl-1-[2-(dimethylamino)acetyl]-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one

Drug info:

PubChemData

Smile

CN(C)CC(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O

DOS

IR

Vibrations