Geometry & MOs

Info

ID:	141180
PubChem CID:	52833043
Reduced:	ON3C17H26 (1)
Stoich.:	AB3C17D26 (1)
Weight, g/mol:	424.208611
ΔH_f, kcal/mol:	-13.71
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755346
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CC(=O)NCCC1=CNC2=C1C=CC(=C2)C

DOS

IR

Vibrations