Geometry & MOs

Info

ID:	169233
PubChem CID:	75077048
Reduced:	SN4O4H14C18 (1)
Stoich.:	AB4C4D14E18 (1)
Weight, g/mol:	322.072035
ΔH_f, kcal/mol:	48.18
Dipole, Da:	10.71
IP(EA), eV:	-9.71(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(S3)C4=CC=C(C=C4)C#N

DOS

IR

Vibrations