Geometry & MOs

Info

ID:	307683
PubChem CID:	125308047
Reduced:	O2N5C21H25 (1)
Stoich.:	A2B5C21D25 (1)
Weight, g/mol:	416.207307
ΔH_f, kcal/mol:	4.21
Dipole, Da:	8.81
IP(EA), eV:	-9.16(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(2H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@H]1C(=NC(=NC1=O)N2C(=CC(=N2)C)NC(=O)CCCC3=CC=CC=C3)C

DOS

IR

Vibrations