Geometry & MOs

Info

ID:	133642
PubChem CID:	51568342
Reduced:	SO2N4C21H30 (1)
Stoich.:	AB2C4D21E30 (1)
Weight, g/mol:	402.208947
ΔH_f, kcal/mol:	-40.11
Dipole, Da:	3.94
IP(EA), eV:	-8.51(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCCCCC1)SC2=NN=C(N2C3CCCCC3)C4=CC=CO4

DOS

IR

Vibrations