Geometry & MOs

Info

ID:

179451

PubChem CID:

76485248

Reduced:

O3N6C13H18 (1)

Stoich.:

A3B6C13D18 (1)

Weight, g/mol:

671.143466

ΔHf, kcal/mol:

-30.52

Dipole, Da:

1.95

IP(EA), eV:

 -9.07(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)ethylsulfanyl]-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=C)NOC1CC(OC1CO)N2C=NC3=C(N=CN=C32)N

DOS

IR

Vibrations