Geometry & MOs

Info

ID:

416098

PubChem CID:

135089106

Reduced:

SO6N7C37H47 (1)

Stoich.:

AB6C7D37E47 (1)

Weight, g/mol:

340.135384

ΔHf, kcal/mol:

-214.7

Dipole, Da:

8.1

IP(EA), eV:

 -9.03(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)CC4=CC=C(C=C4)C)C)C)C(C)C

DOS

IR

Vibrations