Geometry & MOs

Info

ID:	151407
PubChem CID:	53801214
Reduced:	O2F8N8H30C33 (1)
Stoich.:	A2B8C8D30E33 (1)
Weight, g/mol:	409.094371
ΔH_f, kcal/mol:	-325.81
Dipole, Da:	5.99
IP(EA), eV:	-8.93(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3,5-dimethyl-4-methylsulfonyl-2-nitrobenzoyl)-2-ethylpyrazol-3-yl] acetate

Drug info:

PubChemData

Smile

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=CC=C(C=C4)C5=NC(=O)N(N5)CC6=C(C=C(C=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations