Mrv1652306031606512D          

 22 23  0  0  0  0            999 V2000
   -0.8250    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043383

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-19(2)13-14-22-17(20)18(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,21H,13-14H2,1-2H3

> <INCHI_KEY>
BUEPKUNNPRRSKV-UHFFFAOYSA-N

> <FORMULA>
C18H21NO3

> <MOLECULAR_WEIGHT>
299.37

> <EXACT_MASS>
299.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.783958897399756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7220856663333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.051366741314407

> <JCHEM_PKA_STRONGEST_BASIC>
8.416955204659237

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
86.2703

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethyl hydroxydiphenylacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
deanol benzilate

> <CAS>
968-46-7

$$$$