Mrv1652303102016452D          

 14 14  0  0  0  0            999 V2000
   13.4871   -8.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4871   -9.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   -8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726  -10.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -8.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -9.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436  -10.1187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.7726  -10.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   -7.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4870   -7.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4870   -6.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725   -5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -7.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095937

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CC=C(O)C(Br)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)

> <INCHI_KEY>
HGWOSUKIFQMEIF-UHFFFAOYSA-N

> <FORMULA>
C9H10BrNO3

> <MOLECULAR_WEIGHT>
260.085

> <EXACT_MASS>
258.984405838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.51177020815421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.7201337661151583

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.099376351496826

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9920207480025627

> <JCHEM_PKA_STRONGEST_BASIC>
9.47992185788903

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
54.720000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095937

> <GENERIC_NAME>
3-Bromotyrosine

$$$$