Mrv1652306031608292D          

 14 15  0  0  0  0            999 V2000
    4.5483   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -2.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044703

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C2C(CN)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6,12H2,1-2H3

> <INCHI_KEY>
JDZSBHBIJDIACW-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.952015050301057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methanamine

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.042432573666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.794314540155227

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
55.3224

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methanamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine

> <CAS>
73344-75-9

$$$$