Geometry & MOs

Info

ID:	30390
PubChem CID:	841243
Reduced:	ClSN2O2C16H17 (1)
Stoich.:	ABC2D2E16F17 (1)
Weight, g/mol:	288.12224
ΔH_f, kcal/mol:	-21.66
Dipole, Da:	4.18
IP(EA), eV:	-9.02(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methyl-3-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)NN=C(C)C2=CC=CS2

DOS

IR

Vibrations