Geometry & MOs

Info

ID:	133203
PubChem CID:	51492869
Reduced:	N3O3C19H28 (1)
Stoich.:	A3B3C19D28 (1)
Weight, g/mol:	414.232757
ΔH_f, kcal/mol:	65.81
Dipole, Da:	14.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.843993
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=NC=C1C[NH+](C[C@@H]2CCCO2)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations