Geometry & MOs

Info

ID:

185131

PubChem CID:

77260077

Reduced:

NOC5H6 (6)

Stoich.:

ABC5D6 (6)

Weight, g/mol:

803.312599

ΔHf, kcal/mol:

-151.06

Dipole, Da:

5.17

IP(EA), eV:

 -9.41(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-phenyl-1,2,4-triazine

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=N1)C2=NC(=NO2)C3=CC4=C(CCN(CC4)C(=O)C(C(C)O)N(C(=O)O)C(C)(C)C)C=C3)C#N

DOS

IR

Vibrations