Geometry & MOs

Info

ID:

424718

PubChem CID:

135123700

Reduced:

NO3C9H9 (2)

Stoich.:

AB3C9D9 (2)

Weight, g/mol:

682.327445

ΔHf, kcal/mol:

-114.68

Dipole, Da:

11.65

IP(EA), eV:

 -8.58(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-(3-oxa-6-azoniaspiro[5.5]undecan-9-ylmethyl)triazol-4-yl]methoxy]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)COC1=CC=CC2=C1N(C3=CC=CC(=O)C3=[N+]2[O-])O

DOS

IR

Vibrations