Geometry & MOs

Info

ID:

424584

PubChem CID:

135123236

Reduced:

F2O2N4H8C9 (1)

Stoich.:

A2B2C4D8E9 (1)

Weight, g/mol:

657.309724

ΔHf, kcal/mol:

-102.23

Dipole, Da:

8.34

IP(EA), eV:

 -10.38(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-1H-imidazole-5-carboxamide

Drug info:

PubChemData

Smile

CC(CN1C=C2C=NC(=NC2=N1)C(=O)O)(F)F

DOS

IR

Vibrations