Mrv1533004241520392D          

 13 12  0  0  0  0            999 V2000
   -0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009648

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CN(CC(C)O)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

> <INCHI_KEY>
SLINHMUFWFWBMU-UHFFFAOYSA-N

> <FORMULA>
C9H21NO3

> <MOLECULAR_WEIGHT>
191.271

> <EXACT_MASS>
191.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.75437745456523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[bis(2-hydroxypropyl)amino]propan-2-ol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.6304114963333334

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.284827264693103

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.809936949157482

> <JCHEM_PKA_STRONGEST_BASIC>
9.276360603049675

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
52.1214

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[bis(2-hydroxypropyl)amino]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tris(2-hydroxypropyl)amine

> <CAS>
122-20-3

> <SYNONYMS>
1,1',1''-nitrilotripropan-2-ol; 1-[bis(2-hydroxypropyl)amino]propan-2-ol; 2-Propanol, 1,1',1''-nitrilotri-; Triisopropanolamine

$$$$