Geometry & MOs

Info

ID:	137655
PubChem CID:	52241316
Reduced:	O2N3C19H30 (1)
Stoich.:	A2B3C19D30 (1)
Weight, g/mol:	438.24807
ΔH_f, kcal/mol:	-80.61
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.006696
Charge, e:	1

Chem-info

IUPAC name:

N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-5-propan-2-yl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)CC2=CC=C(C=C2)CNC(=O)CCNC(=O)C

DOS

IR

Vibrations