Geometry & MOs

Info

ID:

424811

PubChem CID:

135124025

Reduced:

SN3O3H13C15 (1)

Stoich.:

AB3C3D13E15 (1)

Weight, g/mol:

595.202004

ΔHf, kcal/mol:

49.84

Dipole, Da:

4.77

IP(EA), eV:

 -8.1(-1.72)

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-dimethylpropanamide

Drug info:

PubChemData

Smile

CN(C)C(=S)OC1=CC=CC2=C1[N+](=O)C3=CC=CC=C3N2[O-]

DOS

IR

Vibrations