Geometry & MOs

Info

ID:	237700
PubChem CID:	92720956
Reduced:	SO2N5C21H23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	425.152161
ΔH_f, kcal/mol:	26.3
Dipole, Da:	5.63
IP(EA), eV:	-8.54(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations