Geometry & MOs

Info

ID:

398787

PubChem CID:

135035415

Reduced:

N4O4C57H72 (1)

Stoich.:

A4B4C57D72 (1)

Weight, g/mol:

283.137242

ΔHf, kcal/mol:

-41.75

Dipole, Da:

1.78

IP(EA), eV:

 -7.83(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(1S)-1-(3-fluorophenyl)prop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N[C@@H](C2)[C@H](CCC(CC[C@H](C=C)[C@@H]3CC4=C(N3)C=CC(=C4)OC)(CC[C@H](C=C)[C@@H]5CC6=C(N5)C=CC(=C6)OC)CC[C@H](C=C)[C@@H]7CC8=C(N7)C=CC(=C8)OC)C=C

DOS

IR

Vibrations