Geometry & MOs

Info

ID:	231301
PubChem CID:	87573421
Reduced:	ClFO2N3H16C21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	303.019288
ΔH_f, kcal/mol:	-35.75
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.001915
Charge, e:	0

Chem-info

IUPAC name:

[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2H-triazol-2-ium-4-yl]carbamic acid;chloride

Drug info:

PubChemData

Smile

CC(C1=CN=C(C=C1)Cl)[N+]2=C3C=CC=CN3C(=O)C(=C2O)C4=CC=C(C=C4)F

DOS

IR

Vibrations