Geometry & MOs

Info

ID:

222933

PubChem CID:

85333235

Reduced:

O8C39H48 (1)

Stoich.:

A8B39C48 (1)

Weight, g/mol:

656.131681

ΔHf, kcal/mol:

-272.79

Dipole, Da:

5.89

IP(EA), eV:

 -8.89(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-phenyl-2-(1,3-thiazole-2-carbonyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione

Drug info:

PubChemData

Smile

CCC=CCC=CCC=CCCCCCCCC(=O)OC1=C(C=C(C=C1OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O)OC

DOS

IR

Vibrations