Geometry & MOs

Info

ID:	342226
PubChem CID:	127265003
Reduced:	N4O5H8C10 (1)
Stoich.:	A4B5C8D10 (1)
Weight, g/mol:	313.142641
ΔH_f, kcal/mol:	-54.3
Dipole, Da:	5.3
IP(EA), eV:	-9.76(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1C(=O)NC(=O)N1N/C=C/2\C=C(C=CC2=O)[N+](=O)[O-]

DOS

IR

Vibrations