Geometry & MOs

Info

ID:

164270

PubChem CID:

74382675

Reduced:

MnN4O12C64H70 (1)

Stoich.:

AB4C12D64E70 (1)

Weight, g/mol:

436.154467

ΔHf, kcal/mol:

44.57

Dipole, Da:

6.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 6.333829

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2,4-dimethylpyrazol-3-yl)-5-methylthiophene-2-carboxamide

Drug info:

PubChemData

Smile

COCCOCCOC1=CC=CC(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=NC2C=C6)C7=CC(=CC=C7)OCCOCCOC)C=C5)C8=CC(=CC=C8)OCCOCCOC)N4)C9=CC(=CC=C9)OCCOCCOC.[Mn+3]

DOS

IR

Vibrations