Mrv0541 05061310322D          

 22 23  0  0  0  0            999 V2000
   13.6729   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
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 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031934

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC(O)CC(=O)C1=C(N)C2=C(OC(C)(C)CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO5/c1-16(2)7-12(20)14-13(22-16)5-4-10(15(14)17)11(19)6-9(18)8-21-3/h4-5,9,18H,6-8,17H2,1-3H3

> <INCHI_KEY>
NOROKJIAOJKYOE-UHFFFAOYSA-N

> <FORMULA>
C16H21NO5

> <MOLECULAR_WEIGHT>
307.3416

> <EXACT_MASS>
307.141972787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.69418449502809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-6-(3-hydroxy-4-methoxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4699933376666663

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.133389567582146

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66669688120324

> <JCHEM_PKA_STRONGEST_BASIC>
0.4680315520434627

> <JCHEM_POLAR_SURFACE_AREA>
98.85000000000001

> <JCHEM_REFRACTIVITY>
82.3398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-6-(3-hydroxy-4-methoxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one

> <CAS>
130767-47-4

$$$$