Mrv1572004221603532D          

 14 14  0  0  0  0            999 V2000
    6.3687    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017372

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CC=C(O1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

> <INCHI_KEY>
HBULKUDERNWOBN-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.162

> <EXACT_MASS>
199.048072394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589221210055936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.2615565153333335

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46816365068587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3954424325078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9852374413517926

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
45.202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(Hydroxymethyl-2-furoyl)glycine

> <CAS>
38716-68-6

$$$$