Geometry & MOs

Info

ID:

423922

PubChem CID:

135120758

Reduced:

S2O5N9C35H49 (1)

Stoich.:

A2B5C9D35E49 (1)

Weight, g/mol:

350.164185

ΔHf, kcal/mol:

-153.45

Dipole, Da:

6.89

IP(EA), eV:

 -8.7(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,8aS)-7-[2-(3-fluorophenoxy)acetyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)CC3=CN=CN3)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations