Mrv2104 06072104352D          

 16 16  0  0  0  0            999 V2000
    7.6874   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -4.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -4.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -3.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -4.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -4.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -4.4523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -3.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -3.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -6.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001958

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CCN)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)

> <INCHI_KEY>
ORZHQEJEAKXCJA-UHFFFAOYSA-N

> <FORMULA>
C9H13NO5S

> <MOLECULAR_WEIGHT>
247.27

> <EXACT_MASS>
247.051443697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016830497320080855

> <JCHEM_AVERAGE_POLARIZABILITY>
23.415121096398167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(2-aminoethyl)-2-methoxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.5583915986134664

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9812815045477903

> <JCHEM_PKA_STRONGEST_BASIC>
9.77317134350388

> <JCHEM_POLAR_SURFACE_AREA>
98.85000000000001

> <JCHEM_REFRACTIVITY>
57.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(2-aminoethyl)-2-methoxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$