Mrv0541 09131211502D          

 17 18  0  0  0  0            999 V2000
   -3.8735    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045909

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1(CCNCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3

> <INCHI_KEY>
QKHMFBKXTNQCTM-UHFFFAOYSA-N

> <FORMULA>
C14H19NO2

> <MOLECULAR_WEIGHT>
233.3062

> <EXACT_MASS>
233.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.130123392422377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.072752458666666

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.332288475477153

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
67.18900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norpethidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Meperidine, Nor

> <CAS>
77-17-8

$$$$