Geometry & MOs

Info

ID:	416871
PubChem CID:	135090624
Reduced:	NSO6C15H21 (1)
Stoich.:	ABC6D15E21 (1)
Weight, g/mol:	346.125275
ΔH_f, kcal/mol:	-249.76
Dipole, Da:	6.42
IP(EA), eV:	-9.58(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)O)OC

DOS

IR

Vibrations