Geometry & MOs

Info

ID:	420329
PubChem CID:	135112517
Reduced:	ClNSO5C16H22 (1)
Stoich.:	ABCD5E16F22 (1)
Weight, g/mol:	330.107185
ΔH_f, kcal/mol:	-223.97
Dipole, Da:	2.8
IP(EA), eV:	-10.14(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-7-(5-ethylthiophen-2-yl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

Drug info:

PubChemData

Smile

CCC[C@@]1(CN(CC[C@@H]1O)S(=O)(=O)C2=CC(=C(C=C2)C)Cl)C(=O)O

DOS

IR

Vibrations