Geometry & MOs

Info

ID:	414605
PubChem CID:	135087564
Reduced:	ClNSO4C17H22 (1)
Stoich.:	ABCD4E17F22 (1)
Weight, g/mol:	334.225643
ΔH_f, kcal/mol:	-179.84
Dipole, Da:	5.4
IP(EA), eV:	-8.77(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC[C@@]1(CN(CC[C@@H]1O)C(=O)CSC2=CC=C(C=C2)Cl)C(=O)O

DOS

IR

Vibrations