Geometry & MOs

Info

ID:	243168
PubChem CID:	99216355
Reduced:	O3F4N4H16C19 (1)
Stoich.:	A3B4C4D16E19 (1)
Weight, g/mol:	426.1647
ΔH_f, kcal/mol:	-272.61
Dipole, Da:	3.46
IP(EA), eV:	-8.67(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-methoxyphenyl]-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)NC(=O)CCNC(=O)OCC(F)(F)F)F

DOS

IR

Vibrations