Geometry & MOs

Info

ID:	128520
PubChem CID:	51048403
Reduced:	O3N6C17H22 (1)
Stoich.:	A3B6C17D22 (1)
Weight, g/mol:	354.12628
ΔH_f, kcal/mol:	-41.12
Dipole, Da:	7.32
IP(EA), eV:	-9.72(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyridin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CCOC(=O)N1CCN(CC1)C(=O)C2=C(C(=C(C=C2)C)C)N3C=NN=N3

DOS

IR

Vibrations