Geometry & MOs

Info

ID:	424563
PubChem CID:	135123129
Reduced:	SN5O8C39H41 (1)
Stoich.:	AB5C8D39E41 (1)
Weight, g/mol:	180.07212
ΔH_f, kcal/mol:	-186.2
Dipole, Da:	8.22
IP(EA), eV:	-9.33(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-methyl-2,3,4,5-tetrahydropyrido[4,3-f]thiazepine

Drug info:

PubChemData

Smile

C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)OC)OCC4=CN(N=N4)CC5=CC(=CC=C5)C6=NC=C(C=C6)C(=O)O)C

DOS

IR

Vibrations