Mrv0541 04251301022D          

 16 16  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3859

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)OC(=O)N1CCCCC1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

> <INCHI_KEY>
QLHULAHOXSSASE-UHFFFAOYSA-N

> <FORMULA>
C12H23NO3

> <MOLECULAR_WEIGHT>
229.3159

> <EXACT_MASS>
229.167793607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.160236513548416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.6122512423333326

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.923174449744579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3950034956817206

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
62.54420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icaridin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3859

> <NAME>
Icaridin

> <CAS>
119515-38-7

> <SYNONYMS>
1-(1-Methylpropoxycarbonyl)-2-(2-hydroxyethyl)piperidine; 1-Methylpropyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate; 1-Methylpropyl 2-(2-hydroxyethyl)piperidine-1-carboxylate; Bayrepel; Cutter Advanced; Methylpropyl 2-(2-hydroxyethyl)piperidinecarboxylate; Picaridin; Propidine; sec-Butyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate

> <TYPES>
Organic Compound; Amine; Ether; Ester; Household Toxin; Synthetic Compound; Insect Repellent

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