Mrv1652306031609392D          

 26 30  0  0  0  0            999 V2000
    0.1623   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045761

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2

> <INCHI_KEY>
GZAJOEGTZDUSKS-UHFFFAOYSA-N

> <FORMULA>
C20H13NO5

> <MOLECULAR_WEIGHT>
347.326

> <EXACT_MASS>
347.079372523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62855737341662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.051416869333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630318437341

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013218290463

> <JCHEM_PKA_STRONGEST_BASIC>
2.467127843359589

> <JCHEM_POLAR_SURFACE_AREA>
102.01000000000002

> <JCHEM_REFRACTIVITY>
95.92049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Aminofluorescein

> <CAS>
3326-34-9

$$$$