Geometry & MOs

Info

ID:

166371

PubChem CID:

74678438

Reduced:

N5O5C16H18 (1)

Stoich.:

A5B5C16D18 (1)

Weight, g/mol:

496.249727

ΔHf, kcal/mol:

-44.85

Dipole, Da:

3.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.190032

Charge, e:

 0

Chem-info

IUPAC name:

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-N-methyl-2,4-dioxo-7-propan-2-yl-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(NNC2=O)C(=O)NN=CC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

DOS

IR

Vibrations