Geometry & MOs

Info

ID:

190049

PubChem CID:

77945205

Reduced:

N3O4C19H31 (2)

Stoich.:

A3B4C19D31 (2)

Weight, g/mol:

711.27267

ΔHf, kcal/mol:

-405.56

Dipole, Da:

6.06

IP(EA), eV:

 -9.35(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C(C(C)C)NC(=O)OC

DOS

IR

Vibrations