Geometry & MOs

Info

ID:	421082
PubChem CID:	135115361
Reduced:	ClFNO3C16H21 (1)
Stoich.:	ABCD3E16F21 (1)
Weight, g/mol:	346.225643
ΔH_f, kcal/mol:	-184.9
Dipole, Da:	3.31
IP(EA), eV:	-9.11(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-4-phenylmethoxybutan-1-one

Drug info:

PubChemData

Smile

CCC[C@@]1(CCN(C[C@@H]1O)CC2=C(C=C(C=C2)Cl)F)C(=O)O

DOS

IR

Vibrations