Geometry & MOs

Info

ID:

426274

PubChem CID:

135143078

Reduced:

ClS2N4O5C28H31 (1)

Stoich.:

AB2C4D5E28F31 (1)

Weight, g/mol:

590.178826

ΔHf, kcal/mol:

-106.33

Dipole, Da:

8.53

IP(EA), eV:

 -9.23(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-chloro-4-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]propanoate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@H](CC(=O)OC)C4=C(C5=C(C=C4)N(N=N5)CC)C)Cl

DOS

IR

Vibrations