Geometry & MOs

Info

ID:	237698
PubChem CID:	92720949
Reduced:	SO3N5H25C26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	409.157246
ΔH_f, kcal/mol:	27.31
Dipole, Da:	5.24
IP(EA), eV:	-8.14(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2C3=NC(=O)CS[C@H](C3=C(N2)C4=CC=CC=C4)C5=C(C=CC(=C5)OC)OC)C

DOS

IR

Vibrations