Geometry & MOs

Info

ID:

328973

PubChem CID:

126729879

Reduced:

O7N8C47H52 (1)

Stoich.:

A7B8C47D52 (1)

Weight, g/mol:

690.301327

ΔHf, kcal/mol:

-142.43

Dipole, Da:

6.77

IP(EA), eV:

 -8.22(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[2-[2-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetate

Drug info:

PubChemData

Smile

CC(C)NCCOC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCC(=O)NC5=CN(C(=C5)C(=O)NC6=CC=C(C=C6)C7=CN(C(=C7)C(=O)NC)C)C

DOS

IR

Vibrations