Mrv1652306031605452D          

 16 15  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  4  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042520

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOCCCN=C(O)C(O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NO4/c1-4-16-7-5-6-12-10(15)9(14)11(2,3)8-13/h9,13-14H,4-8H2,1-3H3,(H,12,15)

> <INCHI_KEY>
MRAMPOPITCOOIN-UHFFFAOYSA-N

> <FORMULA>
C11H23NO4

> <MOLECULAR_WEIGHT>
233.308

> <EXACT_MASS>
233.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.37228864650345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-2.525900374955125

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944117352109451

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8107129751571795

> <JCHEM_PKA_STRONGEST_BASIC>
12.396579273292405

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
61.90630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
panthenyl ethyl ether

> <CAS>
667-83-4

$$$$