Geometry & MOs

Info

ID:

214599

PubChem CID:

85083256

Reduced:

O3N6H32C33 (1)

Stoich.:

A3B6C32D33 (1)

Weight, g/mol:

556.227946

ΔHf, kcal/mol:

103.54

Dipole, Da:

13.34

IP(EA), eV:

 -8.86(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)C(=C(C(=O)N2CC3=CC=C(C=C3)C4=CC=CC=C4C5NNNN5)CC6=CC=C(C=C6)[N+](=O)[O-])C

DOS

IR

Vibrations