Geometry & MOs

Info

ID:	36672
PubChem CID:	8010733
Reduced:	OCl2N3C16H19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	353.161366
ΔH_f, kcal/mol:	0.55
Dipole, Da:	6.36
IP(EA), eV:	-9.6(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=C(C=C1)Cl)Cl)NCC(=O)N[C@](C)(C#N)C2CC2

DOS

IR

Vibrations