Geometry & MOs

Info

ID:

218875

PubChem CID:

85090096

Reduced:

SO6N8H17C22 (1)

Stoich.:

AB6C8D17E22 (1)

Weight, g/mol:

520.170431

ΔHf, kcal/mol:

69.16

Dipole, Da:

5.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.920763

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-[(4-hydroxyphenyl)carbamothioyl]amino]carbamate

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)[N+](=O)[O-])C3=NC(=CS3)C4=[N+](NOC4=O)C5=CC=C(C=C5)OC

DOS

IR

Vibrations