Geometry & MOs

Info

ID:	177686
PubChem CID:	76216277
Reduced:	SN2O6H17C22 (1)
Stoich.:	AB2C6D17E22 (1)
Weight, g/mol:	364.129731
ΔH_f, kcal/mol:	-154.43
Dipole, Da:	12.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.926465
Charge, e:	-1

Chem-info

IUPAC name:

2-carboxy-4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenolate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CC=C2C(=O)N(C(=O)S2)CCC(=O)NC3=CC(=C(C=C3)[O-])C(=O)O

DOS

IR

Vibrations