Mrv1572004221603442D          

 13 12  0  0  0  0            999 V2000
    2.2539   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012710

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)OB(OC(C)C)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3

> <INCHI_KEY>
NHDIQVFFNDKAQU-UHFFFAOYSA-N

> <FORMULA>
C9H21BO3

> <MOLECULAR_WEIGHT>
188.07

> <EXACT_MASS>
188.158375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.54730175163666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(propan-2-yl) borate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.9418999999999995

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.630058525287978

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
48.642900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triisopropyl borate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Triisopropyl Borate

> <CAS>
5419-55-6

> <SYNONYMS>
Triisopropyl orthoborate; tris(propan-2-yl) borate

$$$$