Geometry & MOs

Info

ID:

170503

PubChem CID:

75243061

Reduced:

N2O12C37H68 (1)

Stoich.:

A2B12C37D68 (1)

Weight, g/mol:

797.265202

ΔHf, kcal/mol:

-593.69

Dipole, Da:

8.62

IP(EA), eV:

 -8.76(0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]propoxy]-2-nitrophenyl]methanone

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCOCC)C)OC2C(C(CC(O2)C)N(C)C)O)(C)OC)C)C)OC)(C)O

DOS

IR

Vibrations