Geometry & MOs

Info

ID:	237694
PubChem CID:	92720882
Reduced:	O3N5C20H21 (1)
Stoich.:	A3B5C20D21 (1)
Weight, g/mol:	452.097683
ΔH_f, kcal/mol:	-16.61
Dipole, Da:	7.49
IP(EA), eV:	-8.74(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2C3=NC(=O)C[C@@H](C3=C(N2)C)C4=C(C=C(C=C4)O)OC)C

DOS

IR

Vibrations