Untitled Document-4
  Mrv1652305201900032D          

 17 17  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
FDB023131

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9-/m1/s1

> <INCHI_KEY>
MSFSPUZXLOGKHJ-LEISLEKSSA-N

> <FORMULA>
C9H17NO7

> <MOLECULAR_WEIGHT>
251.2338

> <EXACT_MASS>
251.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.419204506721346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.614715255918833

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.73613012642159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.328594007566756

> <JCHEM_PKA_STRONGEST_BASIC>
8.122175144111422

> <JCHEM_POLAR_SURFACE_AREA>
142.47

> <JCHEM_REFRACTIVITY>
52.9106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023131

> <GENERIC_NAME>
Muramic acid

$$$$