Geometry & MOs

Info

ID:	421045
PubChem CID:	135115280
Reduced:	ON2C8H9 (2)
Stoich.:	AB2C8D9 (2)
Weight, g/mol:	380.209993
ΔH_f, kcal/mol:	-16.5
Dipole, Da:	3.84
IP(EA), eV:	-8.88(-0.88)
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]-[4-(4-hydroxyphenyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC(=O)C1=CN=C(C=C1)N2C[C@H]([C@@H](C2)O)CC3=NC=CN=C3

DOS

IR

Vibrations