Geometry & MOs

Info

ID:	395513
PubChem CID:	135025684
Reduced:	NSO5C21H27 (1)
Stoich.:	ABC5D21E27 (1)
Weight, g/mol:	153.15175
ΔH_f, kcal/mol:	-105.74
Dipole, Da:	5.85
IP(EA), eV:	-8.97(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(10aS)-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

Drug info:

PubChemData

Smile

CCOC([C@@H]1[C@@H]([C@@]1(C#N)S([CH])(C2=CC=C(C=C2)C)O)/C=C\C(=O)OC)OCC

DOS

IR

Vibrations