Geometry & MOs

Info

ID:

190109

PubChem CID:

77954633

Reduced:

BrClSN2O5C30H32 (1)

Stoich.:

ABCD2E5F30G32 (1)

Weight, g/mol:

835.244262

ΔHf, kcal/mol:

-133.39

Dipole, Da:

3.15

IP(EA), eV:

 -9.26(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[(2-chlorophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1C=C(C(N1S(=O)(=O)C2CC=CC=C2Cl)C3=CC=C(C=C3)Br)C(=O)NC(CC4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations