Geometry & MOs

Info

ID:	166634
PubChem CID:	74718547
Reduced:	SN2O5H23C27 (1)
Stoich.:	AB2C5D23E27 (1)
Weight, g/mol:	394.1549
ΔH_f, kcal/mol:	-80.33
Dipole, Da:	7.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871461
Charge, e:	1

Chem-info

IUPAC name:

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2C(=C(C3=CC(=C(C=C3)OC)C)[O-])C(=O)C(=O)N2C4=NC5=C(C=C(C=C5S4)C)C

DOS

IR

Vibrations