Geometry & MOs

Info

ID:	73677
PubChem CID:	48419797
Reduced:	BrClSN2O2C12H12 (1)
Stoich.:	ABCD2E2F12G12 (1)
Weight, g/mol:	358.142976
ΔH_f, kcal/mol:	-13.28
Dipole, Da:	3.4
IP(EA), eV:	-9.48(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-ethynylanilino)-2-oxoethyl]-3-(3-methylpyrazol-1-yl)benzamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1CCC(=O)NCC2=CC(=CS2)Br)Cl

DOS

IR

Vibrations