Geometry & MOs

Info

ID:	133130
PubChem CID:	51481249
Reduced:	O2N5C22H25 (1)
Stoich.:	A2B5C22D25 (1)
Weight, g/mol:	359.177982
ΔH_f, kcal/mol:	-20.32
Dipole, Da:	7.17
IP(EA), eV:	-9.18(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3C#N)N(C=N2)C4CCCC4

DOS

IR

Vibrations