Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3439

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3

> <INCHI_KEY>
ZISSAWUMDACLOM-UHFFFAOYSA-N

> <FORMULA>
C7H16

> <MOLECULAR_WEIGHT>
100.2019

> <EXACT_MASS>
100.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.654907038297338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3-trimethylbutane

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.116085875333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.778499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3439

> <NAME>
2,2,3-Trimethylbutane

> <CAS>
464-06-2

> <SYNONYMS>
Pentamethylethane; Triptan; Triptane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

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