Geometry & MOs

Info

ID:	422344
PubChem CID:	135117670
Reduced:	O3N4C13H18 (1)
Stoich.:	A3B4C13D18 (1)
Weight, g/mol:	312.171689
ΔH_f, kcal/mol:	-108.77
Dipole, Da:	5.05
IP(EA), eV:	-9.78(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

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C1[C@H]([C@H](CN1C(=O)CNC(=O)N)O)CC2=CC=NC=C2

DOS

IR

Vibrations