Geometry & MOs

Info

ID:	306793
PubChem CID:	125240979
Reduced:	O2N5C19H23 (1)
Stoich.:	A2B5C19D23 (1)
Weight, g/mol:	353.185175
ΔH_f, kcal/mol:	-13.7
Dipole, Da:	4.64
IP(EA), eV:	-8.95(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,8aS)-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

C1C[C@]2(CN(C[C@H]2CN(C1)CC3=CC=CC=N3)C4=NC=CC=N4)C(=O)O

DOS

IR

Vibrations