Geometry & MOs

Info

ID:	306791
PubChem CID:	125240977
Reduced:	O3N4C16H26 (1)
Stoich.:	A3B4C16D26 (1)
Weight, g/mol:	353.185175
ΔH_f, kcal/mol:	-91.49
Dipole, Da:	1.77
IP(EA), eV:	-8.92(0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,8aR)-5-(pyridin-2-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

CN1C=C(C=N1)CN2CC[C@@H]3[C@@H]2CC[C@H](O3)C(=O)NCCOC

DOS

IR

Vibrations