Geometry & MOs

Info

ID:	237696
PubChem CID:	92720894
Reduced:	S2O3N4H22C24 (1)
Stoich.:	A2B3C4D22E24 (1)
Weight, g/mol:	461.107709
ΔH_f, kcal/mol:	29.54
Dipole, Da:	10.54
IP(EA), eV:	-8.25(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2[C@H](SCC(=O)N=C2N(N1)C3=NC4=CC=CC=C4S3)C5=CC(=C(C=C5)OCC=C)OC

DOS

IR

Vibrations