Geometry & MOs

Info

ID:	403517
PubChem CID:	135060627
Reduced:	N2H21C25 (1)
Stoich.:	A2B21C25 (1)
Weight, g/mol:	398.087827
ΔH_f, kcal/mol:	103.15
Dipole, Da:	1.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.370311
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[2-(trifluoromethyl)benzoyl]-9H-pyrido[3,4-b]indole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C2C3=CC=CC=C3NC2=C(C(=[N+]1C)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations