Mrv0541 02241211322D          

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   -0.0809   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023060

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

> <INCHI_KEY>
GJDBWKOONRHBIM-UHFFFAOYSA-N

> <FORMULA>
C19H19NO6

> <MOLECULAR_WEIGHT>
357.3573

> <EXACT_MASS>
357.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.957252484466544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.324603615

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.307201339633771

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275607940913696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.138885023330033

> <JCHEM_POLAR_SURFACE_AREA>
110.46000000000001

> <JCHEM_REFRACTIVITY>
93.81899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H-furo[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gravacridonetriol

> <CAS>
59086-94-1

$$$$