Geometry & MOs

Info

ID:	54295
PubChem CID:	16960063
Reduced:	ClSN3O7H16C18 (1)
Stoich.:	ABC3D7E16F18 (1)
Weight, g/mol:	406.12772
ΔH_f, kcal/mol:	-155.17
Dipole, Da:	10.22
IP(EA), eV:	-9.09(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyano-2-methoxyphenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)COC(=O)/C=C/C2=CC(=C(C=C2)Cl)[N+](=O)[O-])S(=O)(=O)N

DOS

IR

Vibrations