Geometry & MOs

Info

ID:	287915
PubChem CID:	104298620
Reduced:	N2O3C16H16 (1)
Stoich.:	A2B3C16D16 (1)
Weight, g/mol:	245.116427
ΔH_f, kcal/mol:	-4.32
Dipole, Da:	3.81
IP(EA), eV:	-9.34(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-methylbenzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)NCC2=NOC=C2)C#CCCO

DOS

IR

Vibrations