Geometry & MOs

Info

ID:	244670
PubChem CID:	99376327
Reduced:	ClN2O2C20H31 (1)
Stoich.:	AB2C2D20E31 (1)
Weight, g/mol:	435.219178
ΔH_f, kcal/mol:	-160.29
Dipole, Da:	6.33
IP(EA), eV:	-9.29(0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-1-[4-(azepan-1-ylsulfonyl)benzoyl]piperidin-3-yl]butanamide

Drug info:

PubChemData

Smile

CCCC(=O)N[C@@H]1CCCN(C1)C(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl

DOS

IR

Vibrations