Geometry & MOs

Info

ID:	138301
PubChem CID:	52343023
Reduced:	NSO3H11C14 (1)
Stoich.:	ABC3D11E14 (1)
Weight, g/mol:	394.12772
ΔH_f, kcal/mol:	-50.72
Dipole, Da:	6.07
IP(EA), eV:	-9.41(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-carbamoylphenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OC(=O)/C=C/C2=CSC=C2)C(=O)N

DOS

IR

Vibrations