Geometry & MOs

Info

ID:	237697
PubChem CID:	92720917
Reduced:	ClOSN5H20C24 (1)
Stoich.:	ABCD5E20F24 (1)
Weight, g/mol:	487.167811
ΔH_f, kcal/mol:	97.15
Dipole, Da:	5.89
IP(EA), eV:	-8.86(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-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)C4=CC=CC=C4)C5=CC=C(C=C5)Cl)C

DOS

IR

Vibrations