Geometry & MOs

Info

ID:	30969
PubChem CID:	854014
Reduced:	BrN3H12C17 (1)
Stoich.:	AB3C12D17 (1)
Weight, g/mol:	269.091275
ΔH_f, kcal/mol:	115.54
Dipole, Da:	6.99
IP(EA), eV:	-8.59(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoic acid

Drug info:

PubChemData

Smile

CC1=C2C(=C3C=C(C=CC3=NC2=NN1)Br)C4=CC=CC=C4

DOS

IR

Vibrations