Geometry & MOs

Info

ID:

193525

PubChem CID:

78404028

Reduced:

BrN4O4C14H15 (1)

Stoich.:

AB4C4D14E15 (1)

Weight, g/mol:

469.160617

ΔHf, kcal/mol:

-63.99

Dipole, Da:

7.24

IP(EA), eV:

 -8.56(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC1=NNC(=O)C1CC(=O)NNC=C2C=C(C(=O)C(=C2)Br)OC

DOS

IR

Vibrations