Geometry & MOs

Info

ID:	423038
PubChem CID:	135118824
Reduced:	SN2O2C20H26 (1)
Stoich.:	AB2C2D20E26 (1)
Weight, g/mol:	339.194677
ΔH_f, kcal/mol:	-63.03
Dipole, Da:	4.21
IP(EA), eV:	-8.48(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-isoquinolin-3-ylmethanone

Drug info:

PubChemData

Smile

CC(=O)N1CC[C@]2(CCCN([C@@H]2C1)CC3=CSC4=CC=CC=C43)CO

DOS

IR

Vibrations