Geometry & MOs

Info

ID:

416943

PubChem CID:

135090841

Reduced:

N5O8C36H47 (1)

Stoich.:

A5B8C36D47 (1)

Weight, g/mol:

396.163827

ΔHf, kcal/mol:

-326.12

Dipole, Da:

4.0

IP(EA), eV:

 -8.88(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(4aS,8aS)-7-[(3-chlorophenyl)methyl]-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-2-ethylsulfanylethanone

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)CCCNC(=O)[C@@H](NC(=O)C1)CC3=CC=C(C=C3)O)NC(=O)C4=CC5=C(C=C4)OCO5)C(C)C

DOS

IR

Vibrations