Geometry & MOs

Info

ID:	245100
PubChem CID:	99437473
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-81.55
Dipole, Da:	3.26
IP(EA), eV:	-8.75(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[[4-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]phenyl]methyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)CC2=CC=C(C=C2)NC(=O)[C@@H]3CSC4=CC=CC=C4O3)C(=O)N

DOS

IR

Vibrations