Geometry & MOs

Info

ID:

419795

PubChem CID:

135109068

Reduced:

SO5N6C31H38 (1)

Stoich.:

AB5C6D31E38 (1)

Weight, g/mol:

590.296516

ΔHf, kcal/mol:

-124.92

Dipole, Da:

2.92

IP(EA), eV:

 -8.8(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[4-(2-methyltetrazol-5-yl)benzoyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

Drug info:

PubChemData

Smile

CC1=C2C=C(C=C1)OCCCN3C=C(CN(CCCNC(=O)[C@@H](NC2=O)CCSC)C(=O)C4=CC5=C(C=C4)OCC5)N=N3

DOS

IR

Vibrations