Mrv1652308231914582D          

 12 12  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
    1.4289   -1.6500    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
    1.4289    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
    1.4289    0.8250    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
    1.4289   -2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM063582

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(CCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3

> <INCHI_KEY>
NIIDHUCLROLCBU-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.974658071925827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.7814546529999995

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.963385487125802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415187931174

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.69310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-(4-Methoxyphenyl)propan-1-ol

> <CAS>
5406-18-8

> <SYNONYMS>
1-(4-Methoxyphenyl)-3-propanol; 1-Propanol, 3-(4-methoxyphenyl); 1-Propanol, 3-(p-methoxyphenyl)-; 226-463-0; 3- -1-PROPANOL; 3-(4-Methoxy-phenyl)-propan-1-ol; 3-(4-Methoxyphenyl)-1-propanol; 3-(4-methoxyphenyl)propan-1-ol; 3-(p-Methoxyphenyl)-1-propanol; 3-£¨4-methoxyphenyl)propan-1-ol; 3-p-Methoxyphenylpropanol; 4-Methoxy-benzenepropanol; 4-methoxybenzenepropanol; 5406188; Benzenepropanol, 4-methoxy-; p-Methoxyphenylpropanol; p-Methoxyphenylpropanol (en); QA-2907; [5406-18-8]

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