Geometry & MOs

Info

ID:

311625

PubChem CID:

126595739

Reduced:

SO3N5C25H37 (1)

Stoich.:

AB3C5D25E37 (1)

Weight, g/mol:

483.303182

ΔHf, kcal/mol:

-104.6

Dipole, Da:

9.49

IP(EA), eV:

 -8.65(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(4-methylthiophen-2-yl)propyl]cyclohexanecarboxamide

Drug info:

PubChemData

Smile

CC1=NC2CN(CCC2N1C3CC4CCC(C3)N4CC[C@@H](C5=CSC=C5)NC(=O)C)C(=O)OC

DOS

IR

Vibrations