Geometry & MOs

Info

ID:	245099
PubChem CID:	99437471
Reduced:	O2N5C25H33 (1)
Stoich.:	A2B5C25D33 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-54.8
Dipole, Da:	7.62
IP(EA), eV:	-8.73(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCCCN1C2=NC=CC(=C2)C(=O)NC3=CC=C(C=C3)CN4CCC[C@@H](C4)C(=O)N

DOS

IR

Vibrations