Geometry & MOs

Info

ID:

167380

PubChem CID:

74817969

Reduced:

N3O16C46H73 (1)

Stoich.:

A3B16C46D73 (1)

Weight, g/mol:

581.202065

ΔHf, kcal/mol:

-666.62

Dipole, Da:

8.96

IP(EA), eV:

 -9.49(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-(2-aminobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methylsulfanylphenyl)methyl]-1,3,5-triazinane-2,4-dione

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=O)NC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-])(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)O)(C)O

DOS

IR

Vibrations