Geometry & MOs

Info

ID:	180675
PubChem CID:	76667832
Reduced:	S3N10O19H46C51 (1)
Stoich.:	A3B10C19D46E51 (1)
Weight, g/mol:	296.152478
ΔH_f, kcal/mol:	-589.71
Dipole, Da:	13.82
IP(EA), eV:	-8.77(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-phenoxyanilino)methyl]piperidin-2-one

Drug info:

Smile

C=C1C=CC2=C(C3=C(C(=C(C=C3)N)S(=O)(=O)O)OC2=C1S(=O)(=O)O)C4=C(C=C(C=C4)C(=O)NCCN5C(=O)CC(C5=O)SCC(CC(=O)CCC(C(=O)O)NC(=O)C6=CC=C(C=C6)NCC7=NC8C(=NC(=NC8=O)N)N=C7)C(=O)O)C(=O)O

DOS

IR

Vibrations