Mrv1533004251503332D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -0.7145    1.2375    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM064359

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3

> <INCHI_KEY>
VUGQIIQFXCXZJU-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.848714309189447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4,5-trimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.057879537666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.01333260317831

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45376939609764

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
55.85040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4,5-trimethoxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
3',4',5'-Trimethoxyacetophenone

> <CAS>
1136-86-3

> <SYNONYMS>
'1136-86-3; (3,4,5-Trimethoxy)acetophenone; 1-(3,4,5-Trimethoxy-phenyl)-ethanone; 1-(3,4,5-trimethoxyphenyl)ethan-1-one; 1-(3,4,5-Trimethoxyphenyl)ethanone; 1-acetyl-3,4,5-trimethoxybenzene; 1136863; 1463133; 1H-imidazole, 2-ethyl-5-methyl-; 2758942; 3',4',5'-TRIMETHOXYACETOPHE; 3',4',5'-TRIMETHOXYACETOPHENONE; 3,4,5-Trimethoxy acetophenone; 3,4,5-trimethoxy-acetophenone; 3,4,5-Trimethoxyacetophenone; 3?,4?,5?-Trimethoxyacetophenone; 3??,4??,5??-Trimethoxyacetophenone; 3???,4???,5???-Trimethoxyacetophenone; 3′,4′,5′-Trimethoxyacetophenone; 3’,4’,5’-Trimethoxyacetophenone; 3’,4’,5’-Trimethoxyacetophenone; 3`,4`,5`-TRIMETHOXYACETOPHENONE; Acetophenone, 3',4',5'-trimethoxy; acetophenone, 3',4',5'-trimethoxy-; Ethanone, 1- (3,4, 5-trimethoxyphenyl)-; Ethanone, 1-(3,4,5-trimethoxyphenyl)-; Ethanone, 1-(3,4,5-trimethoxyphenyl)- (9CI); TL8007313; TMA,3,4,5-; [1136-86-3]

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