Geometry & MOs

Info

ID:	224027
PubChem CID:	85337105
Reduced:	SN5O5C22H25 (1)
Stoich.:	AB5C5D22E25 (1)
Weight, g/mol:	470.18287
ΔH_f, kcal/mol:	-131.14
Dipole, Da:	5.68
IP(EA), eV:	-9.03(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-1-(3-benzylmorpholin-4-yl)-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCN1C2C(C(=C(S2)CC3=C(NC4=C3C=CC=N4)C)C(=O)N5CC(CO5)O)C(=O)N(C1=O)C

DOS

IR

Vibrations