Geometry & MOs

Info

ID:

313587

PubChem CID:

126616006

Reduced:

Cl3O4N10C40H49 (1)

Stoich.:

A3B4C10D40E49 (1)

Weight, g/mol:

823.296576

ΔHf, kcal/mol:

-64.01

Dipole, Da:

14.13

IP(EA), eV:

 -7.78(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl) 5-[(5E)-3-(ethylcarbamoyl)-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-4-yl]isoindole-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCCCN(CCN(C)C(=O)CCCC4=NC5=C(N4C)C=CC(=C5)N(CCCl)CCCl)C(=O)O

DOS

IR

Vibrations