Geometry & MOs

Info

ID:

424571

PubChem CID:

135123174

Reduced:

SO6N9C36H45 (1)

Stoich.:

AB6C9D36E45 (1)

Weight, g/mol:

616.256685

ΔHf, kcal/mol:

-110.1

Dipole, Da:

4.62

IP(EA), eV:

 -8.59(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxy]-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)[C@H](CC(=O)NC4=CN=C(N=C4)NC(CO)CO)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations