Geometry & MOs

Info

ID:	141161
PubChem CID:	52828716
Reduced:	ClN2O3C16H16 (1)
Stoich.:	AB2C3D16E16 (1)
Weight, g/mol:	381.135842
ΔH_f, kcal/mol:	3.35
Dipole, Da:	11.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.046131
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methyl-N-[(2S)-oxan-2-yl]oxybutanamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H](C2=CC=CC=C21)[NH2+]CC3=CC(=C(C=C3)Cl)[N+](=O)[O-])O

DOS

IR

Vibrations