MRE
  Mrv0541 02241213562D          

 20 21  0  0  0  0            999 V2000
   10.0358    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    6.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    7.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    7.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    7.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    4.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792    3.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647    4.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    8.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016068

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C1=CC=C(C=C1)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
CEQFOVLGLXCDCX-WUKNDPDISA-N

> <FORMULA>
C15H15N3O2

> <MOLECULAR_WEIGHT>
269.2985

> <EXACT_MASS>
269.116426739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.139372392746616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.3110899159779024

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1543538322636366

> <JCHEM_PKA_STRONGEST_BASIC>
3.78773472360452

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
82.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl red

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl red

> <CAS>
493-52-7

> <SYNONYMS>
2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid

$$$$