Geometry & MOs

Info

ID:

417061

PubChem CID:

135091239

Reduced:

O5N7C35H41 (1)

Stoich.:

A5B7C35D41 (1)

Weight, g/mol:

371.232125

ΔHf, kcal/mol:

-161.93

Dipole, Da:

6.12

IP(EA), eV:

 -8.45(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)NC(=O)C5=CN=C6C=CC=CN6C5=O)C(C)C

DOS

IR

Vibrations