627
  Mrv0541 02231214492D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00627

> <DRUG_GROUPS>
approved; nutraceutical; investigational

> <GENERIC_NAME>
Niacin

> <SYNONYMS>
3-Pyridinecarboxylic acid; Acide Nicotinique; Acidum Nicotinicum; M-Pyridinecarboxylic Acid; Nicotine Acid; Nicotinic Acid; Pyridinecarboxylic Acid; Pyridylcarboxylic Acid; Vitamin B3

> <BRANDS>
Akotin; Anti-Pellagra Vitamin; Apelagrin; Bionic; Daskil; Davitamon PP; Diacin; Direktan; Efacin; Kyselina Nikotinova; Linic; Naotin; Niac; Niaspan; Nicacid; Nicangin; NICO; Nico-Span; Nicocidin; Nicocrisina; Nicodan; Nicodelmine; Nicodon; Niconacid; Niconat; Niconazid; Nicorol; Nicosan 3; Nicoside; Nicosyl; Nicotamin; Nicotene; Nicotil; Nicotinipca; Nicotinsaure; Nicovasan; Nicovasen; Nicyl; Nipellen; Nyclin; P.P. Factor; Pellagra Preventive Factor; Pellagramin; Pellagrin; Pelonin; Peviton; PP Factor; Simcor; Sk-Niacin; Tega-Span; Tinic; Vitaplex N

> <CHEMICAL_FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <IUPAC_NAME>
pyridine-3-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

> <INCHI_KEY>
InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N

> <SMILES>
OC(=O)C1=CN=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.17

> <ALOGPS_LOGS>
-0.17

> <JCHEM_POLARIZABILITY>
11.3

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.16

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
8.31e+01 g/l

$$$$