Geometry & MOs

Info

ID:	57414
PubChem CID:	22395863
Reduced:	SCl2N2O7C25H30 (1)
Stoich.:	AB2C2D7E25F30 (1)
Weight, g/mol:	286.131742
ΔH_f, kcal/mol:	-275.7
Dipole, Da:	2.79
IP(EA), eV:	-9.1(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(isoquinoline-3-carbonylamino)hexanoic acid

Drug info:

PubChemData

Smile

CCOCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2(CCCN2S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl)C

DOS

IR

Vibrations