Geometry & MOs

Info

ID:

329403

PubChem CID:

126736263

Reduced:

F2O2N4C27H34 (1)

Stoich.:

A2B2C4D27E34 (1)

Weight, g/mol:

476.134126

ΔHf, kcal/mol:

-184.35

Dipole, Da:

3.09

IP(EA), eV:

 -8.5(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,5R,6aR)-2-methylsulfonyl-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)C(C)C4CCN(CC4)CC(F)F)C)C

DOS

IR

Vibrations