Untitled Document-5
  Mrv0541 02231219452D          

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M  END
> <DATABASE_ID>
FDB023196

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(O)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
HSRZMOSQMYFZBL-CGKOVJDHSA-N

> <FORMULA>
C15H26N2O12

> <MOLECULAR_WEIGHT>
426.3731

> <EXACT_MASS>
426.148574306

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64104484108757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.8060481710000005

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.576628607028447

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505659632713674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981317633564002

> <JCHEM_POLAR_SURFACE_AREA>
227.49999999999997

> <JCHEM_REFRACTIVITY>
87.3938

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023196

> <GENERIC_NAME>
Chitobiose

$$$$