Geometry & MOs

Info

ID:	151309
PubChem CID:	53801039
Reduced:	NO8C25H31 (1)
Stoich.:	AB8C25D31 (1)
Weight, g/mol:	310.200491
ΔH_f, kcal/mol:	-299.96
Dipole, Da:	12.58
IP(EA), eV:	-9.52(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-amino-1-oxido-4a,5,6,7,8,8a-hexahydro-1H-1,2,4-benzotriazin-1-ium-4-yl) 4-methylcyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)NCC(COC1=CC=CC=C1C2CC(O[C@H]([C@@H](O2)C(=O)O)C(=O)O)C3=CC=CC=C3)O

DOS

IR

Vibrations