Geometry & MOs

Info

ID:

166723

PubChem CID:

74724725

Reduced:

SN4O6C23H25 (1)

Stoich.:

AB4C6D23E25 (1)

Weight, g/mol:

496.238236

ΔHf, kcal/mol:

-74.5

Dipole, Da:

8.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766970

Charge, e:

 1

Chem-info

IUPAC name:

methyl 2,4-dimethyl-5-[2-[[4-phenyl-5-(1-piperidin-1-ium-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(=O)C2=C(C(=O)N(C2C3=CC(=CC=C3)[N+](=O)[O-])CCCN4CCOCC4)[O-]

DOS

IR

Vibrations