Geometry & MOs

Info

ID:

313536

PubChem CID:

126615560

Reduced:

F2O6N8C49H54 (1)

Stoich.:

A2B6C8D49E54 (1)

Weight, g/mol:

574.320686

ΔHf, kcal/mol:

-246.35

Dipole, Da:

6.98

IP(EA), eV:

 -8.94(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1C3=NC4=C(N3)C=C(C=C4)C5=CC6=C(C=C5)C(C7=C6C=CC(=C7)C8=CN=C(N8)[C@@H]9CC1(CC1)CN9C(=O)C(C(C)C)NC(=O)OC)(F)F)NC(=O)OC

DOS

IR

Vibrations