Mrv1572004191602142D          

 22 23  0  0  0  0            999 V2000
    6.9116    2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  4  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008074

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3

> <INCHI_KEY>
CIEXPHRYOLIQQD-UHFFFAOYSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.342

> <EXACT_MASS>
301.131408096

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.22034818154315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[N-(2,6-dimethylphenyl)-1-(furan-2-yl)formamido]propanoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.2089277196666663

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0370652359388415

> <JCHEM_POLAR_SURFACE_AREA>
59.75

> <JCHEM_REFRACTIVITY>
82.52829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furalaxyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furalaxyl

> <CAS>
57646-30-7

> <SYNONYMS>
methyl 2-[N-(2,6-dimethylphenyl)-1-(furan-2-yl)formamido]propanoate

$$$$