Geometry & MOs

Info

ID:	12224
PubChem CID:	132943
Reduced:	N2O5C35H38 (1)
Stoich.:	A2B5C35D38 (1)
Weight, g/mol:	566.278072
ΔH_f, kcal/mol:	-125.08
Dipole, Da:	4.57
IP(EA), eV:	-9.45(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,5R,6R,7S)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@H]2[C@H]([C@@H]([C@@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O

DOS

IR

Vibrations