Geometry & MOs

Info

ID:	423240
PubChem CID:	135119159
Reduced:	ClNSO6C17H22 (1)
Stoich.:	ABCD6E17F22 (1)
Weight, g/mol:	372.277678
ΔH_f, kcal/mol:	-229.82
Dipole, Da:	8.77
IP(EA), eV:	-9.71(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-4-(4-propan-2-ylphenyl)butan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[C@@H]([C@@](C2)(CC3CC3)C(=O)O)O)Cl

DOS

IR

Vibrations