Geometry & MOs

Info

ID:

320051

PubChem CID:

126658101

Reduced:

O7N9C53H63 (1)

Stoich.:

A7B9C53D63 (1)

Weight, g/mol:

375.149538

ΔHf, kcal/mol:

-193.71

Dipole, Da:

4.53

IP(EA), eV:

 -8.71(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-amino-7-(3-fluorophenyl)-N-(pyrazin-2-ylmethyl)-4a,8a-dihydroisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)OCC6=CC=CC=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations