Geometry & MOs

Info

ID:

424707

PubChem CID:

135123672

Reduced:

SO6N7C40H51 (1)

Stoich.:

AB6C7D40E51 (1)

Weight, g/mol:

620.133018

ΔHf, kcal/mol:

-124.92

Dipole, Da:

4.77

IP(EA), eV:

 -8.41(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(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-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN=C(N=C6)OCCOCC)C

DOS

IR

Vibrations