Geometry & MOs

Info

ID:

426296

PubChem CID:

135143212

Reduced:

O3S3N5C34H41 (1)

Stoich.:

A3B3C5D34E41 (1)

Weight, g/mol:

687.254912

ΔHf, kcal/mol:

-5.81

Dipole, Da:

3.79

IP(EA), eV:

 -8.15(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CCN(C1=C(C(=C(C=C1)C(C2=NC(=C(S2)C)CN3CCOC4=CC=CC=C4S3=O)C(C)(C)C(=O)SCC5=CC=CC=C5)C)N)N

DOS

IR

Vibrations