Geometry & MOs

Info

ID:

222896

PubChem CID:

85332973

Reduced:

ClSO5N7C26H33 (1)

Stoich.:

ABC5D7E26F33 (1)

Weight, g/mol:

592.264548

ΔHf, kcal/mol:

-88.29

Dipole, Da:

12.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.035673

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-(carbamoylhydrazinylidene)-3-[[12-oxo-11-(phenylmethoxycarbonylamino)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]butanoate

Drug info:

PubChemData

Smile

CCC[N+]1=C2C(=C(N=C2C3=NN=CN3C1=O)C4=C(C=CC(=C4)S(=O)(=O)N5CCN(CC5)CCCO)OCCC)Cl

DOS

IR

Vibrations