Geometry & MOs

Info

ID:

65408

PubChem CID:

29214869

Reduced:

NO2C11H13 (2)

Stoich.:

AB2C11D13 (2)

Weight, g/mol:

467.221578

ΔHf, kcal/mol:

-119.41

Dipole, Da:

4.65

IP(EA), eV:

 -8.98(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-5-[(2Z)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CC(=O)N2CCC[C@H]3[C@@H]2CCN(C3)C(=O)C4=CC=CO4

DOS

IR

Vibrations