Geometry & MOs

Info

ID:	405900
PubChem CID:	135075899
Reduced:	S2F3N6O6C42H45 (1)
Stoich.:	A2B3C6D6E42F45 (1)
Weight, g/mol:	346.027583
ΔH_f, kcal/mol:	-261.04
Dipole, Da:	8.14
IP(EA), eV:	-7.79(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

phenyl 5,7-dichloro-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(C)C/C=C(/C2=CC=CC3=C2N[C@@H]4C3[C@@H](CN4C)[C@@]56CCN([C@@H]5NC7=CC=CC=C67)C)\C(=O)N(C)C8=CC=CC=C8OS(=O)(=O)C(F)(F)F

DOS

IR

Vibrations