Geometry & MOs

Info

ID:	156556
PubChem CID:	56371124
Reduced:	BrSO3N4H13C18 (1)
Stoich.:	ABC3D4E13F18 (1)
Weight, g/mol:	446.150267
ΔH_f, kcal/mol:	17.69
Dipole, Da:	7.14
IP(EA), eV:	-9.17(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C2=NC(=CS2)COC(=O)C3=CN4C=NN=C4C=C3

DOS

IR

Vibrations