Geometry & MOs

Info

ID:	139261
PubChem CID:	52500246
Reduced:	N2O3S3C13H24 (1)
Stoich.:	A2B3C3D13E24 (1)
Weight, g/mol:	469.214761
ΔH_f, kcal/mol:	-123.73
Dipole, Da:	10.26
IP(EA), eV:	-8.25(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(4-nitrophenyl)sulfanyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCN(CC)C(=S)S[C@@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1

DOS

IR

Vibrations