Geometry & MOs

Info

ID:

441274

PubChem CID:

135233893

Reduced:

O2N3H31C51 (1)

Stoich.:

A2B3C31D51 (1)

Weight, g/mol:

448.262046

ΔHf, kcal/mol:

199.03

Dipole, Da:

2.25

IP(EA), eV:

 -8.93(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-2-amino-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]pyridin-2-yl]-2,2-dimethylcyclohexyl]-3-sulfanylprop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C(=CC=C3)OC5=C4C=C(C=C5)C6=NC(=NC(=N6)C7=CC=C(C=C7)C8=CC=CC=C8)C9=CC=CC1=C9OC2=CC=CC=C12

DOS

IR

Vibrations