
  Mrv0541 02241222332D          

 11 10  0  0  1  0            999 V2000
    8.9404   -7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114   -7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -7.5445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6548   -7.5445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3693   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0838   -7.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969   -7.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -8.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -8.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  5  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  6  2  0  0  0  0
  4  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB004290

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](C[C@@H](O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1

> <INCHI_KEY>
HBDWQSHEVMSFGY-STHAYSLISA-N

> <FORMULA>
C5H9NO5

> <MOLECULAR_WEIGHT>
163.1287

> <EXACT_MASS>
163.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.083625058139685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-4-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-3.67

> <JCHEM_LOGP>
-4.246000214409296

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.611738188377349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6839758422188136

> <JCHEM_PKA_STRONGEST_BASIC>
9.160931011999752

> <JCHEM_POLAR_SURFACE_AREA>
120.85

> <JCHEM_REFRACTIVITY>
32.7363

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-4-hydroxypentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
