Geometry & MOs

Info

ID:	37116
PubChem CID:	8017054
Reduced:	O4N5H14C15 (1)
Stoich.:	A4B5C14D15 (1)
Weight, g/mol:	276.129634
ΔH_f, kcal/mol:	45.99
Dipole, Da:	5.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755874
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methylpentanamide

Drug info:

PubChemData

Smile

COC1([C@@]2([C@@H]([C@@]2(C(=[NH+]1)N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C#N)OC

DOS

IR

Vibrations