Geometry & MOs

Info

ID:	156599
PubChem CID:	56371301
Reduced:	S2O3N4C22H26 (1)
Stoich.:	A2B3C4D22E26 (1)
Weight, g/mol:	456.235911
ΔH_f, kcal/mol:	-63.86
Dipole, Da:	7.09
IP(EA), eV:	-8.75(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CSC3=NN=C(N3C)C(C)C

DOS

IR

Vibrations