Geometry & MOs

Info

ID:	306799
PubChem CID:	125240988
Reduced:	N2O2C9H10 (2)
Stoich.:	A2B2C9D10 (2)
Weight, g/mol:	346.189257
ΔH_f, kcal/mol:	-94.01
Dipole, Da:	5.48
IP(EA), eV:	-9.41(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,8aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

Drug info:

PubChemData

Smile

C1C[C@]2(CN(C[C@H]2CN(C1)C(=O)C3=COC=C3)C4=NC=CC=N4)C(=O)O

DOS

IR

Vibrations