Mrv0541 02241208512D          

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M  END
> <DATABASE_ID>
CHEM023056

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3

> <INCHI_KEY>
RQAGSTDFTGSIGB-UHFFFAOYSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.3579

> <EXACT_MASS>
341.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.959891424839014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.3715135816666657

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238528601162834

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279767296060381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1037401493887318

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
92.2753

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gravacridonediol

> <CAS>
37551-75-0

$$$$