Geometry & MOs

Info

ID:	344337
PubChem CID:	127267513
Reduced:	SO3N4C16H18 (1)
Stoich.:	AB3C4D16E18 (1)
Weight, g/mol:	305.083413
ΔH_f, kcal/mol:	-37.75
Dipole, Da:	4.35
IP(EA), eV:	-9.15(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-methylsulfanyl-N-(5-nitroisoquinolin-1-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC(=CO2)C)S(=O)(=O)NC3=CC(=NN3C)C

DOS

IR

Vibrations