Geometry & MOs

Info

ID:

436821

PubChem CID:

135211907

Reduced:

O3N6C35H40 (1)

Stoich.:

A3B6C35D40 (1)

Weight, g/mol:

500.203525

ΔHf, kcal/mol:

-44.53

Dipole, Da:

3.65

IP(EA), eV:

 -8.9(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 7-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C(C)O)C2=CC3=C(CN(CC3)C4=NC=CC(=N4)C5=CN=CC=C5)C=C2)N6CCC(CC6)(C)C)CC(=O)O

DOS

IR

Vibrations