Geometry & MOs

Info

ID:	329366
PubChem CID:	126735512
Reduced:	NS4O19C60H83 (1)
Stoich.:	AB4C19D60E83 (1)
Weight, g/mol:	202.110613
ΔH_f, kcal/mol:	-809.92
Dipole, Da:	5.02
IP(EA), eV:	-8.51(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methoxy-4-methylphenyl)-5-methyl-1H-pyrazole

Drug info:

Smile

CCC1CC(OC(O1)C2=C(C=CC(=C2)OSC)O)CCCC(CC(CC(CCCC3CC(OC(O3)C4=C(C=CC(=C4)OSC)O)CCCC(CC5C[C@@H](OC(O5)C6=C(C=CC(=C6)OSC)O)C)O)OC(=O)NS(=O)(=O)C7=CC=C(C=C7)C)O)O

DOS

IR

Vibrations