945
  Mrv1652305271900032D          

 13 13  0  0  0  0            999 V2000
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2936

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.104469525543394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)benzoic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888385

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
44.4466

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspirin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2936

> <NAME>
Aspirin

> <CAS>
50-78-2

> <SYNONYMS>
2-(Acetyloxy)benzoate; 2-(Acetyloxy)benzoic acid; 2-Acetoxybenzenecarboxylic acid; 2-Acetoxybenzoate; 2-Acetoxybenzoic acid; 2-Carboxyphenyl acetate; Acenterine; Acetard; Aceticyl; Acetol; Acetonyl; Acetophen; Acetosal; Acetosalin; Acetylin; Acetylsalicylate; Acetylsalicylic acid; Acetylsalicylsaeure; Acetyonyl; Acetysal; Acetysalicylic acid; Acide 2-(acetyloxy)benzoique; Acide acétylsalicylique; ácido acetilsalicílico; Acidum acetylsalicylicum; Acylpyrin; Adiro; ASA; Asatard; Aspergum; Aspirdrops; Aspro; Azetylsalizylsaeure; Azetylsalizylsäure; Bayer Aspirin; Benaspir; Bialpirinia; Bufferin; Caprin; Cardioaspirina; Easprin; Ecolen; Ecotrin; Empirin; Endosprin; Endydol; Entrophen; Nu-seals; O-(Acetyloxy)benzoate; O-(Acetyloxy)benzoic acid; O-Acetoxybenzoate; O-Acetoxybenzoic acid; O-Acetylsalicylic acid; O-Carboxyphenyl acetate; Persistin; Pharmacin; Polopiryna; Premaspin; Rheumintabletten; Rhodine; Rhonal; Salcetogen; Saletin; Salicylic acid acetate; Salospir; Solprin; Solprin acid; Solpyron; St. Joseph Aspirin for Adults; Tasprin; Temperal; Toldex; Triaminicin

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Anticoagulant; Fibrinolytic Agent; Antipyretic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Platelet Aggregation Inhibitor; Salicylate; Synthetic Compound

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