Geometry & MOs

Info

ID:

180122

PubChem CID:

76582524

Reduced:

SN3O5C18H21 (2)

Stoich.:

AB3C5D18E21 (2)

Weight, g/mol:

580.149107

ΔHf, kcal/mol:

-284.68

Dipole, Da:

5.17

IP(EA), eV:

 -9.27(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-[5-(2,2-dimethylpropanoyloxymethyl)-2-nitroanilino]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1(C(N(CS1)S(=O)(=O)C2=CN=CC=C2)C(=O)NC(CC3=CC=C(C=C3)OC(=O)N4CCN(CC4)C(=O)C5=CC=C(C=C5)[N+](=O)[O-])C(=O)OC(C)(C)C)C

DOS

IR

Vibrations