Geometry & MOs

Info

ID:	133204
PubChem CID:	51493294
Reduced:	OSN5C22H32 (1)
Stoich.:	ABC5D22E32 (1)
Weight, g/mol:	413.224932
ΔH_f, kcal/mol:	19.92
Dipole, Da:	10.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.862738
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-cyclohexyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1CCCCC1)SC2=NN=C(N2C3=CC=CC=C3)C[NH+]4CCCC4

DOS

IR

Vibrations