Geometry & MOs

Info

ID:	182188
PubChem CID:	76856391
Reduced:	SO2N5C23H25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	23.77
Dipole, Da:	1.88
IP(EA), eV:	-8.22(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CN(CCN1CCC(=O)NNC(=O)C=CC2=NC3=CC=CC=C3S2)C4=CC=CC=C4

DOS

IR

Vibrations