Geometry & MOs

Info

ID:	237704
PubChem CID:	92720962
Reduced:	SO3N5C21H23 (1)
Stoich.:	AB3C5D21E23 (1)
Weight, g/mol:	425.152161
ΔH_f, kcal/mol:	-1.58
Dipole, Da:	6.34
IP(EA), eV:	-8.69(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-(2,4-dimethoxyphenyl)-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=C(C(=CC=C4)OC)OC)C

DOS

IR

Vibrations