Geometry & MOs

Info

ID:

219019

PubChem CID:

85090374

Reduced:

NO9C29H33 (1)

Stoich.:

AB9C29D33 (1)

Weight, g/mol:

539.131793

ΔHf, kcal/mol:

-350.85

Dipole, Da:

4.75

IP(EA), eV:

 -9.52(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(5-chloropyridin-2-yl)carbamothioyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N=C1C2=CC=CC=C2C(=O)C3=C(C=CC(=C31)OC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C

DOS

IR

Vibrations