Geometry & MOs

Info

ID:

424943

PubChem CID:

135124518

Reduced:

SN4O5C33H42 (1)

Stoich.:

AB4C5D33E42 (1)

Weight, g/mol:

604.271942

ΔHf, kcal/mol:

-127.61

Dipole, Da:

2.5

IP(EA), eV:

 -8.32(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(4-methyl-1-propylbenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CCCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(C=C3)C)CN4C[C@H](OC5=CC=CC=C5S4(O)O)CC)C(C)(C)C(=O)O)C)N=N1

DOS

IR

Vibrations