Geometry & MOs

Info

ID:	416050
PubChem CID:	135089055
Reduced:	NO2C10H13 (2)
Stoich.:	AB2C10D13 (2)
Weight, g/mol:	418.177168
ΔH_f, kcal/mol:	-112.85
Dipole, Da:	4.89
IP(EA), eV:	-8.66(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)CCCC3=CC=C(C=C3)OC

DOS

IR

Vibrations