Geometry & MOs

Info

ID:	139097
PubChem CID:	52471704
Reduced:	ON5C24H36 (1)
Stoich.:	AB5C24D36 (1)
Weight, g/mol:	291.140533
ΔH_f, kcal/mol:	15.98
Dipole, Da:	12.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831681
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-methyl-3-thiophen-2-ylpropanamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCNCC1=CC2=C(NN(C2=NC1=O)C3=CC=CC=C3)C(C)(C)C

DOS

IR

Vibrations