Geometry & MOs

Info

ID:

418979

PubChem CID:

135107255

Reduced:

O7N9C45H59 (1)

Stoich.:

A7B9C45D59 (1)

Weight, g/mol:

330.151433

ΔHf, kcal/mol:

-246.44

Dipole, Da:

7.69

IP(EA), eV:

 -8.3(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C5=NNC6=C5CCCC6)C(C)C

DOS

IR

Vibrations