Geometry & MOs

Info

ID:

188100

PubChem CID:

77668177

Reduced:

ClOF2N10C38H38 (1)

Stoich.:

ABC2D10E38F38 (1)

Weight, g/mol:

579.1005

ΔHf, kcal/mol:

89.77

Dipole, Da:

4.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.975456

Charge, e:

 0

Chem-info

IUPAC name:

3-phenylprop-2-enyl 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazinane-6-carboxylate

Drug info:

PubChemData

Smile

CCCC1=CC(=NN=C1CN2C=CN=C2C3=NC(=CC=C3)F)CC(C)(C#C[N+]4=C(C(=C(C(=N4)Cl)C)CCC)CN5C=CN=C5C6=NC(=CC=C6)F)O

DOS

IR

Vibrations