Geometry & MOs

Info

ID:

180023

PubChem CID:

76567666

Reduced:

O4N9C26H32 (1)

Stoich.:

A4B9C26D32 (1)

Weight, g/mol:

547.311832

ΔHf, kcal/mol:

-21.47

Dipole, Da:

8.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.836229

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(5-methyltetrazol-1-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)CN1C2=NC(=[N+]3CCCC(C3)N)N(C2C(=O)N(C1=O)CC4=CC5=C(C=C4)N(N=N5)C)CC#CC

DOS

IR

Vibrations