Geometry & MOs

Info

ID:

335115

PubChem CID:

127253976

Reduced:

N3O7H25C27 (1)

Stoich.:

A3B7C25D27 (1)

Weight, g/mol:

544.124858

ΔHf, kcal/mol:

-207.53

Dipole, Da:

7.55

IP(EA), eV:

 -9.22(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-4-methoxybenzoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NC4=CC5=C(C=C4)N=C(N5)COC)/C3=O)O2)C)C(=O)C)O

DOS

IR

Vibrations