Geometry & MOs

Info

ID:

215119

PubChem CID:

85084185

Reduced:

N2O6C38H47 (1)

Stoich.:

A2B6C38D47 (1)

Weight, g/mol:

707.265436

ΔHf, kcal/mol:

-165.66

Dipole, Da:

6.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.258078

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 1-[2-[1-acetyloxy-2-[[2-[(2,4-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]oxy-2-oxoethyl]pentanoyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C2C3=C(CN(CCC34C=CC(CC4O2)O)CCCCCC[N+]5=CC6=C7C(=C(C=C6)OC)OC8C7(CC5)C=CC(C8)O)C=C1

DOS

IR

Vibrations