Geometry & MOs

Info

ID:

188995

PubChem CID:

77799705

Reduced:

N8O10C46H55 (1)

Stoich.:

A8B10C46D55 (1)

Weight, g/mol:

423.201888

ΔHf, kcal/mol:

-240.51

Dipole, Da:

2.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.877015

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)pyridin-4-yl]-5-pent-2-enoxypyrazine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(NC1=C2C(=NC(=N1)NC(=O)C(C)C)[N+](C=N2)(C3CC(C(O3)CO)O)C4C(C(C(O4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O)O)N8C=CN=C8

DOS

IR

Vibrations