Geometry & MOs

Info

ID:

165453

PubChem CID:

74552233

Reduced:

N2O7H16C24 (1)

Stoich.:

A2B7C16D24 (1)

Weight, g/mol:

451.139979

ΔHf, kcal/mol:

-24.41

Dipole, Da:

1.8

IP(EA), eV:

 -9.03(-5.32)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-[[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]carbamothioyl]azanium

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=CC=C4)C(=O)[O-])C(=NC2=O)[O-]

DOS

IR

Vibrations