Geometry & MOs

Info

ID:

424845

PubChem CID:

135124163

Reduced:

SN2F3O3H21C25 (1)

Stoich.:

AB2C3D3E21F25 (1)

Weight, g/mol:

672.228553

ΔHf, kcal/mol:

-201.13

Dipole, Da:

2.94

IP(EA), eV:

 -8.93(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

C1CCC2(C1)C3=CC(=CC(=C3NC2=O)CC4=CC=C(C=C4)F)NS(=O)(=O)C5=C(C=C(C=C5)F)F

DOS

IR

Vibrations