Geometry & MOs

Info

ID:	6554
PubChem CID:	68870
Reduced:	ClSN2O4C21H25 (1)
Stoich.:	ABC2D4E21F25 (1)
Weight, g/mol:	436.122356
ΔH_f, kcal/mol:	-142.19
Dipole, Da:	4.52
IP(EA), eV:	-8.91(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O

DOS

IR

Vibrations