Geometry & MOs

Info

ID:

180394

PubChem CID:

76627493

Reduced:

N2O5C35H57 (1)

Stoich.:

A2B5C35D57 (1)

Weight, g/mol:

584.418923

ΔHf, kcal/mol:

-272.78

Dipole, Da:

3.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753999

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[4-(3,4-dimethylphenyl)-2-methyl-1-(2-methylpropoxy)-1-oxopentan-2-yl]amino]-2-methylbutanoyl]-5,5,6,6-tetramethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)(C(=O)N1C(CC2C1C(C(C2)(C)C)(C)C)C(=O)[OH2+])NC(C)(CC(C)C3=CC(=C(C=C3)C)C)C(=O)OCC(C)C

DOS

IR

Vibrations