Geometry & MOs

Info

ID:

159577

PubChem CID:

57288477

Reduced:

N8O9C44H56 (1)

Stoich.:

A8B9C44D56 (1)

Weight, g/mol:

404.13744

ΔHf, kcal/mol:

-248.63

Dipole, Da:

4.38

IP(EA), eV:

 -9.27(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methylsulfonyl-N'-[2-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]butanimidamide

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N(CC1=CC=CC=C1)C(=O)C(C([C@H](CC2=CC=C(C=C2)[N+](=O)[O-])N)O)C(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N

DOS

IR

Vibrations