Geometry & MOs

Info

ID:

312007

PubChem CID:

126600760

Reduced:

N7O10H47C50 (1)

Stoich.:

A7B10C47D50 (1)

Weight, g/mol:

1003.37522

ΔHf, kcal/mol:

-247.8

Dipole, Da:

9.33

IP(EA), eV:

 -8.49(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-ethyl-1-[4-[4-[(5Z)-3-(ethylcarbamoyl)-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-4-yl]phenoxy]benzoyl]-2-(10-ethyl-7-hydroxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)-3-oxopiperidin-4-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)CN(C6=CC=C(C=C6)OC7=CC=C(C=C7)N8/C(=C/9\C=C(C(=CC9=O)O)C(C)C)/NN=C8C(=O)NCC)C(=O)O

DOS

IR

Vibrations