Geometry & MOs

Info

ID:	73177
PubChem CID:	48417151
Reduced:	SO3N5H17C20 (1)
Stoich.:	AB3C5D17E20 (1)
Weight, g/mol:	407.081888
ΔH_f, kcal/mol:	9.56
Dipole, Da:	6.03
IP(EA), eV:	-8.53(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC=CC(=C3)C(=O)N4C(=C(C=N4)C#N)N

DOS

IR

Vibrations