Mrv1652306031607382D          

 23 24  0  0  0  0            999 V2000
    1.5099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044059

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3

> <INCHI_KEY>
QIRAYNIFEOXSPW-UHFFFAOYSA-N

> <FORMULA>
C21H29NO

> <MOLECULAR_WEIGHT>
311.469

> <EXACT_MASS>
311.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70357639993564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dimethylamino)-4,4-diphenylheptan-3-ol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.443643929666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.52344800083879

> <JCHEM_PKA_STRONGEST_BASIC>
9.571360351013027

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
108.7061

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimepheptanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
methadol

> <CAS>
545-90-4

$$$$