Geometry & MOs

Info

ID:	237702
PubChem CID:	92720958
Reduced:	SO3N5C21H23 (1)
Stoich.:	AB3C5D21E23 (1)
Weight, g/mol:	425.152161
ΔH_f, kcal/mol:	-17.08
Dipole, Da:	4.24
IP(EA), eV:	-8.69(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)[C@@H]2C3=C(NN(C3=NC(=O)CS2)C4=NC(=CC(=N4)C)C)C)O

DOS

IR

Vibrations