Indole-3-lactic acid
C11H11NO3
1821-52-9 Copyright (C) 2024 ACS
 15 16  0  0  0  0  0  0  0  0999 V2000
    5.7533    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    4.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <cas.rn>
1821-52-9

> <cas.index.name>
1H-Indole-3-propanoic acid, α-hydroxy-

> <molecular.formula>
C11H11NO3

> <molecular.weight>
205.21

> <melting.point.experimental>
144-145 °C (decomp)

> <boiling.point.predicted>
477.255±30.00 °C    Press: 760.00 Torr

> <density.predicted>
1.428±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.860±0.11    Most Acidic Temp: 25 °C

$$$$
