Geometry & MOs

Info

ID:

424905

PubChem CID:

135124383

Reduced:

SN4O5C33H42 (1)

Stoich.:

AB4C5D33E42 (1)

Weight, g/mol:

562.308996

ΔHf, kcal/mol:

-124.13

Dipole, Da:

2.41

IP(EA), eV:

 -8.24(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C(=C2N=N1)C)C(C3=CC(=C(C=C3)C)CN4CC(CC5=CC=CC=C5S4(O)O)C)C(C)(C)C(=O)O)OC

DOS

IR

Vibrations