Geometry & MOs

Info

ID:	306814
PubChem CID:	125241004
Reduced:	FN2O3C19H27 (1)
Stoich.:	AB2C3D19E27 (1)
Weight, g/mol:	353.185175
ΔH_f, kcal/mol:	-152.96
Dipole, Da:	2.01
IP(EA), eV:	-9.07(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,8aR)-2-(pyridin-3-ylmethyl)-5-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)CC3=CC(=CC=C3)F

DOS

IR

Vibrations