Geometry & MOs

Info

ID:

320893

PubChem CID:

126664143

Reduced:

SN11O18C64H81 (1)

Stoich.:

AB11C18D64E81 (1)

Weight, g/mol:

434.144633

ΔHf, kcal/mol:

-712.15

Dipole, Da:

5.45

IP(EA), eV:

 -8.98(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CCC(C)(CCC(C)(C)NC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)C(=O)O

DOS

IR

Vibrations