Geometry & MOs

Info

ID:	397972
PubChem CID:	135031195
Reduced:	BrN2O4C14H15 (1)
Stoich.:	AB2C4D14E15 (1)
Weight, g/mol:	406.129298
ΔH_f, kcal/mol:	-54.44
Dipole, Da:	5.21
IP(EA), eV:	-9.78(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-4-phenyl-1-(trifluoromethyl)isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=NC(OC1=O)[C@@H](C[N+](=O)[O-])C2=CC=C(C=C2)Br

DOS

IR

Vibrations