Geometry & MOs

Info

ID:	135507
PubChem CID:	51883089
Reduced:	OSN4C25H29 (1)
Stoich.:	ABC4D25E29 (1)
Weight, g/mol:	432.198383
ΔH_f, kcal/mol:	69.3
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773485
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C1=CC2=C(CCC2)C=C1)SC3=NN=C(N3C4=CC=CC=C4)C[NH+]5CCCC5

DOS

IR

Vibrations