Geometry & MOs

Info

ID:	128535
PubChem CID:	51049214
Reduced:	ON5C16H21 (1)
Stoich.:	AB5C16D21 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	29.63
Dipole, Da:	4.93
IP(EA), eV:	-8.85(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)(CC(=O)NC2=CC=CC=C2)CN3C=NN=N3

DOS

IR

Vibrations