Geometry & MOs

Info

ID:	306810
PubChem CID:	125241000
Reduced:	N3O4C18H25 (1)
Stoich.:	A3B4C18D25 (1)
Weight, g/mol:	353.185175
ΔH_f, kcal/mol:	-139.48
Dipole, Da:	2.6
IP(EA), eV:	-9.61(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCN1C[C@@H]2CN(CCC[C@]2(C1)C(=O)O)C(=O)C3=CC=CC=N3

DOS

IR

Vibrations