Geometry & MOs

Info

ID:	139583
PubChem CID:	52564533
Reduced:	ClNSO4C22H26 (1)
Stoich.:	ABCD4E22F26 (1)
Weight, g/mol:	328.226312
ΔH_f, kcal/mol:	-120.9
Dipole, Da:	2.77
IP(EA), eV:	-8.84(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@@H](C1CC1)N(CC2=CC=C(C=C2)OC)C(=O)CCS(=O)(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations