Mrv1909 01272022562D          

 14 14  0  0  0  0            999 V2000
   -1.7861    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8  1  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02977

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

> <INCHI_KEY>
YCCRFDDXAVMSLM-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995477525585552

> <JCHEM_AVERAGE_POLARIZABILITY>
21.730874683185306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butylamino)benzoic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.157445932904733

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.865293138972498

> <JCHEM_PKA_STRONGEST_BASIC>
3.3627842270315287

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
57.381600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(butylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02977

> <NAME>
4-(butylamino)benzoic acid

> <UNII>
KGL80FSD2F

$$$$