Mrv2104 06072104262D          

 12 12  0  0  0  0            999 V2000
 9999.5287 9999.1909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.2428 9998.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.528710000.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.9590 9999.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6668 9999.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6668 9997.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8115 9998.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0972 9999.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3827 9998.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3827 9997.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0971 9997.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8116 9997.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  2  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000779

> <DATABASE_NAME>
phytohub

> <SMILES>
NC[C@H](O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/s2

> <INCHI_KEY>
SFLSHLFXELFNJZ-SVGMAFHSNA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.18

> <EXACT_MASS>
169.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9804874329635772

> <JCHEM_AVERAGE_POLARIZABILITY>
17.084208342314316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133948581198

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.65275638508942

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
44.45570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norepinephrine

> <JCHEM_VEBER_RULE>
0

$$$$