Geometry & MOs

Info

ID:	134049
PubChem CID:	51632319
Reduced:	OSN3C19H26 (1)
Stoich.:	ABC3D19E26 (1)
Weight, g/mol:	417.310376
ΔH_f, kcal/mol:	17.35
Dipole, Da:	3.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986691
Charge, e:	0

Chem-info

IUPAC name:

[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)NC(=O)CN2CC[NH+](CC2)CC3=CSC=C3

DOS

IR

Vibrations