Geometry & MOs

Info

ID:	62906
PubChem CID:	26737580
Reduced:	NO4H20C29 (1)
Stoich.:	AB4C20D29 (1)
Weight, g/mol:	454.167477
ΔH_f, kcal/mol:	18.19
Dipole, Da:	8.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783241
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-1-phenylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=C2[C@@H]3C=C[C@H]2[C@H]4[C@H]3C(=O)N(C4=O)C5=CC=C(C=C5)C(=O)[O-])C6=CC=CC=C6

DOS

IR

Vibrations