Geometry & MOs

Info

ID:

418662

PubChem CID:

135106513

Reduced:

O2N5C22H23 (1)

Stoich.:

A2B5C22D23 (1)

Weight, g/mol:

611.252603

ΔHf, kcal/mol:

20.66

Dipole, Da:

3.15

IP(EA), eV:

 -8.39(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-11-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

Drug info:

PubChemData

Smile

CN1C=CN2C1=C(C=N2)C(=O)N3CCC4(CC3)C5=C(CCO4)C6=CC=CC=C6N5

DOS

IR

Vibrations