Geometry & MOs

Info

ID:

426273

PubChem CID:

135143077

Reduced:

ClS2N5O5C26H32 (1)

Stoich.:

AB2C5D5E26F32 (1)

Weight, g/mol:

602.14244

ΔHf, kcal/mol:

-125.05

Dipole, Da:

4.2

IP(EA), eV:

 -8.62(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(SC(=C3)C(CC(=O)O)C4=C(C(=C(C=C4)N(CC)N)N)C)Cl

DOS

IR

Vibrations