Geometry & MOs

Info

ID:	63449
PubChem CID:	26758365
Reduced:	NF2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	483.121255
ΔH_f, kcal/mol:	-193.47
Dipole, Da:	2.56
IP(EA), eV:	-8.6(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl] 2-methyl-5-nitrobenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)[C@@H](C)OC(=O)C2=C(C=C(C=C2)F)F

DOS

IR

Vibrations