818
  Mrv1652303202019012D          

 13 13  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2900

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

> <INCHI_KEY>
OLBCVFGFOZPWHH-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.605886657507074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.159698795666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.983675578646347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.982850070085555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propofol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2900

> <NAME>
Propofol

> <CAS>
2078-54-8

> <SYNONYMS>
2,6-Bis(1-methylethyl)phenol; 2,6-Diisopropylphenol; Anepol; Anespro; Anesvan; Critifol; Diisopropylphenol; Diprivan; Disoprivan; Disoprofol; Dormofol; Fresofol; Gobbifol; Hipnolam; Hypro; IV-Pro; Lipuro; Oleo-Lax; Plofed; Profol; Profolen; Propofabb; Propofil; Propofolum; Propogen; Propolipid; Propovan; Propoven; Provive; Rapinovet; Recofol; Safol; Trivam; Troypofol; Unifol

> <TYPES>
Organic Compound; Drug; Anticonvulsant; Antiemetic; Hypnotic and Sedative; Free Radical Scavenger; Anesthetic, Intravenous; Metabolite; Synthetic Compound

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