Mrv1652305271900212D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4934

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

> <INCHI_KEY>
XSAYZAUNJMRRIR-UHFFFAOYSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.2072

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.932909151920736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(naphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5203700913333336

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.023986460141458

> <JCHEM_PKA_STRONGEST_BASIC>
-7.394047561066229

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.91100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetonaphthone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4934

> <NAME>
Methyl beta-naphthyl ketone

> <CAS>
93-08-3

> <SYNONYMS>
1-(2-Naphthalenyl)-Ethanone; 1-(2-Naphthalenyl)ethanone; 1-(2-Naphthyl)ethanone; 1-(Naphthalen-2-yl)ethanone; 1-(Naphthalenyl)-Ethanone; 1-(Naphthyl)ethan-1-one; 1-Naphthalen-2-yl-ethanone; 2'-Acetonaphthone; 2-Acetonaphthone; 2-ACETYL NAPHTHALENE; 2-Acetylnaphthalene; 2-Naphthyl methyl ketone; Acetonaphthone; beta -acetonaphthalene; beta -acetonaphthone; beta -acetylnaphthalene; beta -methyl naphthyl ketone; beta -naphthyl methyl ketone; beta-Acetonaphthalene; beta-Acetonaphthone; beta-Acetylnaphthalene; beta-Naphthyl methyl ketone; Cetone D; Ketone, methyl 2-naphthyl; Methyl 2-naphthyl ketone; Methyl b-naphthyl ketone; Methyl beta -naphthyl ketone; Methyl β-naphthyl ketone; Oranger crystals; Oranger cyrstals

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Natural Compound; Food Additive

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