Geometry & MOs

Info

ID:	399926
PubChem CID:	135043891
Reduced:	BrClNO4C12H13 (1)
Stoich.:	ABCD4E12F13 (1)
Weight, g/mol:	244.084792
ΔH_f, kcal/mol:	-99.3
Dipole, Da:	7.27
IP(EA), eV:	-10.32(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(methylcarbamoyl)isoquinolin-4-yl]acetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(C1=CC(=C(C=C1)[N+](=O)[O-])Br)Cl

DOS

IR

Vibrations