Mrv0541 02241210202D          

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   -1.6361    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030800

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)

> <INCHI_KEY>
VUFDXOACUHDTLI-UHFFFAOYSA-N

> <FORMULA>
C14H17NO9

> <MOLECULAR_WEIGHT>
343.2861

> <EXACT_MASS>
343.090331147

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.003941715643165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.6085267140000004

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.451443759560323

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.380269307938281

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849224104405

> <JCHEM_POLAR_SURFACE_AREA>
157.94

> <JCHEM_REFRACTIVITY>
76.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

> <CAS>
28512-70-1

$$$$