Geometry & MOs

Info

ID:	124573
PubChem CID:	50887819
Reduced:	O3N5C14H17 (1)
Stoich.:	A3B5C14D17 (1)
Weight, g/mol:	526.082617
ΔH_f, kcal/mol:	42.9
Dipole, Da:	8.82
IP(EA), eV:	-9.06(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-[(4Z)-4-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]pyrrol-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=NC(C)(C)[N+](=O)[O-]

DOS

IR

Vibrations