4,4a-Dihydro-4-oxo-1,10-phenanthroline-3-carboxylic acid
C13H8N2O3
331830-20-7 Copyright (C) 2025 ACS
 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  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  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <cas.rn>
331830-20-7

> <ca.index.name>
1,10-Phenanthroline-3-carboxylic acid, 4,4a-dihydro-4-oxo-

> <molecular.formula>
C13H8N2O3

> <smiles.canonical>
O=C(O)C1=CN=C2C=3N=CC=CC3C=CC2C1=O

> <molecular.weight>
240.21

> <boiling.point.predicted>
419.519±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.524±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.872±0.20    Most Acidic Temp: 25 °C

$$$$
