Geometry & MOs

Info

ID:

427411

PubChem CID:

135158541

Reduced:

N5O10C58H65 (1)

Stoich.:

A5B10C58D65 (1)

Weight, g/mol:

431.151492

ΔHf, kcal/mol:

-303.18

Dipole, Da:

0.62

IP(EA), eV:

 -8.78(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-N-ethenyl-2-formylanilino]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)C(=O)N4CCC5(CCN(CC5)C(=O)COC6=CC=CC(=C6)C(C7=CC=CC=C7)(C(=O)OCC8CCN(CC8)CC9=CC=CC=C9)O)CC4

DOS

IR

Vibrations