Mrv2104 06072104262D          

 13 14  0  0  0  0            999 V2000
    5.4222   -4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -4.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -4.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -3.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -4.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -3.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -1.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000782

> <DATABASE_NAME>
phytohub

> <SMILES>
NCCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

> <INCHI_KEY>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.219

> <EXACT_MASS>
176.094963014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941817381092962

> <JCHEM_AVERAGE_POLARIZABILITY>
19.312204645691768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoethyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.48154800923293156

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.223535339159515

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314034178077875

> <JCHEM_PKA_STRONGEST_BASIC>
10.004289627293197

> <JCHEM_POLAR_SURFACE_AREA>
62.03999999999999

> <JCHEM_REFRACTIVITY>
52.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
serotonin

> <JCHEM_VEBER_RULE>
0

$$$$