5-Phenyl-1H-indole-3-acetic acid
C16H13NO2
168649-23-8 Copyright (C) 2024 ACS
 19 21  0  0  0  0  0  0  0  0999 V2000
    8.6091    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1154    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458    2.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    5.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <cas.rn>
168649-23-8

> <cas.index.name>
1H-Indole-3-acetic acid, 5-phenyl-

> <molecular.formula>
C16H13NO2

> <molecular.weight>
251.28

> <boiling.point.predicted>
521.276±35.00 °C    Press: 760.00 Torr

> <density.predicted>
1.291±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.472±0.30    Most Acidic Temp: 25 °C

$$$$
