Geometry & MOs

Info

ID:

426228

PubChem CID:

135142810

Reduced:

S2N4O5C29H34 (1)

Stoich.:

A2B4C5D29E34 (1)

Weight, g/mol:

631.253849

ΔHf, kcal/mol:

-114.53

Dipole, Da:

7.69

IP(EA), eV:

 -9.02(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(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)C

DOS

IR

Vibrations