Mrv1652303202019002D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4188

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

> <INCHI_KEY>
FXHGMKSSBGDXIY-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.404670604899898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanal

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.0968485403333332

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785637178951518

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999438767

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.7492

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4188

> <NAME>
Heptanal

> <CAS>
111-71-7

> <SYNONYMS>
1-Heptaldehyde; 1-Heptanal; Aldehyde C-7; Aldehyde C7; Enanthal; Enanthaldehyde; Enanthic aldehyde; Enanthole; FEMA 2540; Heptaldehyde; Heptan-1-al; Heptanaldehyde; Heptyl aldehyde; Heptylaldehyde; N-C6H13CHO; N-Heptaldehyde; N-Heptanal; N-Heptylaldehyde; Oenanthal; Oenanthaldehyde; Oenanthic aldehyde; Oenanthol; Oenanthole

> <TYPES>
Organic Compound; Aldehyde; Food Toxin; Flavouring Agent; Metabolite; Cosmetic Toxin; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

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