Geometry & MOs

Info

ID:	308364
PubChem CID:	125326498
Reduced:	BrS2N3O4C22H22 (1)
Stoich.:	AB2C3D4E22F22 (1)
Weight, g/mol:	368.123303
ΔH_f, kcal/mol:	-79.8
Dipole, Da:	5.16
IP(EA), eV:	-9.04(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(5R)-4,5-dimethyl-6-oxo-5H-pyrimidin-2-yl]-5-methylpyrazol-3-yl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)S(=O)(=O)[C@@H]2C=NC(=NC2=O)SCC(=O)NC3=CC=C(C=C3)Br

DOS

IR

Vibrations