Mrv1652305271900002D          

 14 15  0  0  0  0            999 V2000
   25.8762  -12.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1203  -10.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8003  -13.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8639  -11.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0566  -11.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1617  -12.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5908  -12.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0197  -13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8003  -12.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0197  -12.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2818  -12.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3052  -12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5908  -13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3052  -13.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023311

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(NC=C2CCN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

> <INCHI_KEY>
JTEJPPKMYBDEMY-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31855693693656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methoxy-1H-indol-3-yl)ethan-1-amine

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3287661843333338

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.44662112135106

> <JCHEM_PKA_STRONGEST_BASIC>
9.760262342114133

> <JCHEM_POLAR_SURFACE_AREA>
51.04

> <JCHEM_REFRACTIVITY>
56.8361

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5 methoxytryptamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023311

> <GENERIC_NAME>
5-Methoxytryptamine

$$$$