Geometry & MOs

Info

ID:	347348
PubChem CID:	127272197
Reduced:	SN3O3C19H23 (1)
Stoich.:	AB3C3D19E23 (1)
Weight, g/mol:	360.173231
ΔH_f, kcal/mol:	-76.4
Dipole, Da:	4.61
IP(EA), eV:	-8.75(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C=C1)OCCO2)NC(=O)N3CCC(CC3)C4=NC=CS4

DOS

IR

Vibrations