Geometry & MOs

Info

ID:	48438
PubChem CID:	10548962
Reduced:	ClS2N3O4H14C15 (1)
Stoich.:	AB2C3D4E14F15 (1)
Weight, g/mol:	407.185649
ΔH_f, kcal/mol:	-102.93
Dipole, Da:	6.15
IP(EA), eV:	-8.35(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC3=C2NC=C3Cl

DOS

IR

Vibrations