Geometry & MOs

Info

ID:

424662

PubChem CID:

135123542

Reduced:

SN2O4C22H24 (1)

Stoich.:

AB2C4D22E24 (1)

Weight, g/mol:

669.309724

ΔHf, kcal/mol:

-107.19

Dipole, Da:

6.47

IP(EA), eV:

 -8.18(-0.94)

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]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1S(=O)(=O)NC2=CC(=C3C(=C2)C4(CCCC4)C(=O)N3)C5CC5

DOS

IR

Vibrations