Geometry & MOs

Info

ID:	417025
PubChem CID:	135091113
Reduced:	NO3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	396.252526
ΔH_f, kcal/mol:	-113.18
Dipole, Da:	4.0
IP(EA), eV:	-9.05(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)CN2CC[C@]([C@H](C2)O)(CC3=CC=CC=C3)C(=O)O)C

DOS

IR

Vibrations