Geometry & MOs

Info

ID:	73234
PubChem CID:	48417249
Reduced:	SO3N5C20H25 (1)
Stoich.:	AB3C5D20E25 (1)
Weight, g/mol:	396.089226
ΔH_f, kcal/mol:	-57.93
Dipole, Da:	8.34
IP(EA), eV:	-9.1(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-amino-4-cyanopyrazole-1-carbonyl)phenyl] 2,5-dimethylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)S(=O)(=O)N2CCC(CC2)C(=O)N3C(=C(C=N3)C#N)N)C)C

DOS

IR

Vibrations