Geometry & MOs

Info

ID:	374025
PubChem CID:	131322573
Reduced:	BrO2N3H6C8 (1)
Stoich.:	AB2C3D6E8 (1)
Weight, g/mol:	234.046299
ΔH_f, kcal/mol:	43.28
Dipole, Da:	3.99
IP(EA), eV:	-9.7(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-cyclopropyl-3-(1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1[N+](=O)[O-])N)CC#N)Br

DOS

IR

Vibrations