Geometry & MOs

Info

ID:	420108
PubChem CID:	135111170
Reduced:	O2N3C20H29 (1)
Stoich.:	A2B3C20D29 (1)
Weight, g/mol:	344.165541
ΔH_f, kcal/mol:	-80.4
Dipole, Da:	5.35
IP(EA), eV:	-9.02(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(6-chloro-4-methylquinolin-2-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CN1C[C@@H]2C[C@@H](C[C@@H]2CC1=O)N(C)CC(=O)NCCC3=CC=CC=C3

DOS

IR

Vibrations