Geometry & MOs

Info

ID:	133641
PubChem CID:	51568103
Reduced:	NO5C23H29 (1)
Stoich.:	AB5C23D29 (1)
Weight, g/mol:	402.208947
ΔH_f, kcal/mol:	-222.75
Dipole, Da:	6.3
IP(EA), eV:	-9.16(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-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

C1[C@@H](CN([C@@H]1C(=O)O)C(=O)COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4)O

DOS

IR

Vibrations