Geometry & MOs

Info

ID:	158919
PubChem CID:	57244206
Reduced:	N2O3C45H60 (1)
Stoich.:	A2B3C45D60 (1)
Weight, g/mol:	531.176976
ΔH_f, kcal/mol:	-111.74
Dipole, Da:	1.51
IP(EA), eV:	-8.8(0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-carbamoyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

Drug info:

PubChemData

Smile

CCC1=C(C=C(C=C1)C(CC2=CC=CC=C2)CC(N(C)C)OC(=O)OC(CC(CC3=CC=CC=C3)C4=CC(=C(C=C4)CC)CC)N(C)C)CC

DOS

IR

Vibrations