Geometry & MOs

Info

ID:	139573
PubChem CID:	52560776
Reduced:	ClSN2O4C21H29 (1)
Stoich.:	ABC2D4E21F29 (1)
Weight, g/mol:	344.257612
ΔH_f, kcal/mol:	-188.19
Dipole, Da:	4.43
IP(EA), eV:	-9.48(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyclopentyl-1-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)C2(CCCCC2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations