α-Kainic acid
C10H15NO4
487-79-6 Copyright (C) 2024 ACS
 15 15  0  0  1  0  0  0  0  0999 V2000
    1.6839    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    3.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3347    3.2471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6675    5.0990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1047    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    5.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 11  1  1  6  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  2  0  0  0  0
 12  5  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13  8  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <cas.rn>
487-79-6

> <cas.index.name>
3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S,3S,4S)-

> <molecular.formula>
C10H15NO4

> <molecular.weight>
213.23

> <melting.point.experimental>
251 °C (decomp)

> <boiling.point.predicted>
439.879±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.220±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.031±0.60    Most Acidic Temp: 25 °C

$$$$
