Geometry & MOs

Info

ID:	418020
PubChem CID:	135103323
Reduced:	O2N3C16H19 (1)
Stoich.:	A2B3C16D19 (1)
Weight, g/mol:	368.257612
ΔH_f, kcal/mol:	-41.74
Dipole, Da:	4.42
IP(EA), eV:	-9.27(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-7-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CO1)NC(=O)CN)CC2=CC=NC3=CC=CC=C23

DOS

IR

Vibrations