Geometry & MOs

Info

ID:	60043
PubChem CID:	26666750
Reduced:	ClSN3O4H18C23 (1)
Stoich.:	ABC3D4E18F23 (1)
Weight, g/mol:	421.317866
ΔH_f, kcal/mol:	-55.46
Dipole, Da:	3.43
IP(EA), eV:	-8.96(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]acetamide

Drug info:

PubChemData

Smile

CC1=NC2=C(O1)C=CC(=C2)NC(=O)/C=C/C3=CC=C(C=C3)S(=O)(=O)NC4=CC=CC=C4Cl

DOS

IR

Vibrations