Geometry & MOs

Info

ID:	237709
PubChem CID:	92720980
Reduced:	SO3N5C23H23 (1)
Stoich.:	AB3C5D23E23 (1)
Weight, g/mol:	393.162332
ΔH_f, kcal/mol:	54.7
Dipole, Da:	7.29
IP(EA), eV:	-8.69(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(2,4-dimethylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-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)C)C4=CC(=C(C=C4)OCC#C)OC)C

DOS

IR

Vibrations