Mrv1572004251606062D          

 11 10  0  0  0  0            999 V2000
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009408

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO3/c8-2-1-4-10-6-7-11-5-3-9/h9H,1-8H2

> <INCHI_KEY>
DCZMLYRQHBZWLZ-UHFFFAOYSA-N

> <FORMULA>
C7H17NO3

> <MOLECULAR_WEIGHT>
163.217

> <EXACT_MASS>
163.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.029733989053973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(3-aminopropoxy)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.3495521550000005

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121160032778949

> <JCHEM_PKA_STRONGEST_BASIC>
10.137502194175703

> <JCHEM_POLAR_SURFACE_AREA>
64.71000000000001

> <JCHEM_REFRACTIVITY>
43.1635

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3-aminopropoxy)ethoxy]ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanol, 2-[2-(3-aminopropoxy)ethoxy]-

> <CAS>
112-33-4

> <SYNONYMS>
2-[2-(3-aminopropoxy)ethoxy]ethanol

$$$$