Geometry & MOs

Info

ID:

228313

PubChem CID:

87563905

Reduced:

ClFSN5O8C35H42 (1)

Stoich.:

ABCD5E8F35G42 (1)

Weight, g/mol:

362.13789

ΔHf, kcal/mol:

-268.97

Dipole, Da:

12.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.055338

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCOC1=C(C=CC=N1)C2(C3=CC(=C(C=C3N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)F)Cl)NC(=O)O[N+]5(CCC(CC5)C6CCNCC6)C

DOS

IR

Vibrations