Geometry & MOs

Info

ID:	376477
PubChem CID:	134222492
Reduced:	NO3C17H25 (1)
Stoich.:	AB3C17D25 (1)
Weight, g/mol:	244.142307
ΔH_f, kcal/mol:	-135.51
Dipole, Da:	2.8
IP(EA), eV:	-8.99(0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S,8S)-3-ethyl-8,9-dihydroxy-7-(hydroxymethyl)-2,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepin-5-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2CCC[C@H]3N2[C@H]([C@@H]([C@H]3O)O)CO

DOS

IR

Vibrations