Geometry & MOs

Info

ID:	134606
PubChem CID:	51724912
Reduced:	ON2C12H14 (2)
Stoich.:	AB2C12D14 (2)
Weight, g/mol:	427.136591
ΔH_f, kcal/mol:	-34.08
Dipole, Da:	7.82
IP(EA), eV:	-8.61(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6R)-N-[4-(cyclopropylcarbamoyl)phenyl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCCN(C1)CC2=CC=CC=C2CNC(=O)C3=CN=C4C=CC(=CN4C3=O)C

DOS

IR

Vibrations