Geometry & MOs

Info

ID:	73212
PubChem CID:	48417209
Reduced:	O2F3N4H7C12 (1)
Stoich.:	A2B3C4D7E12 (1)
Weight, g/mol:	373.120861
ΔH_f, kcal/mol:	-138.95
Dipole, Da:	3.42
IP(EA), eV:	-9.49(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)N2C(=C(C=N2)C#N)N)OC(F)(F)F

DOS

IR

Vibrations