Geometry & MOs

Info

ID:	256623
PubChem CID:	103140284
Reduced:	NSO2C9H13 (1)
Stoich.:	ABC2D9E13 (1)
Weight, g/mol:	275.090606
ΔH_f, kcal/mol:	-85.42
Dipole, Da:	5.29
IP(EA), eV:	-8.83(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-[(5-nitroisoquinolin-8-yl)amino]propanoic acid

Drug info:

PubChemData

Smile

CC1CCC(O1)CN2C=CSC2=O

DOS

IR

Vibrations