Mrv1652303102016462D          

 13 14  0  0  0  0            999 V2000
   12.3054  -23.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772  -22.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308  -21.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446  -21.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574  -20.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377  -20.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -20.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -20.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878  -19.4887    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.6878  -20.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628  -20.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -21.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -21.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012883

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC(O)C2=C1C=C(O)C([O])=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3

> <INCHI_KEY>
YNKQTALYBHMWCC-UHFFFAOYSA-N

> <FORMULA>
C9H10NO3

> <MOLECULAR_WEIGHT>
180.1806

> <EXACT_MASS>
180.066068191

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00474658100965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-5-yl)oxidanyl

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.6397000000000002

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.966779837543957

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.092872483578649

> <JCHEM_PKA_STRONGEST_BASIC>
-2.210640680029252

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
59.515800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yloxidanyl

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0012883

> <GENERIC_NAME>
Adrenochrome o-semiquinone

> <SYNONYMS>
AdcSq

$$$$