Mrv0541 02241208512D          

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M  END
> <DATABASE_ID>
CHEM023059

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3

> <INCHI_KEY>
OYGSTYGNRLPAMK-UHFFFAOYSA-N

> <FORMULA>
C19H18ClNO5

> <MOLECULAR_WEIGHT>
375.803

> <EXACT_MASS>
375.087350398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87776824323333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.679195471

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.738984108791637

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.285340001137682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.218751480432137

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
96.87000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gravacridonolchlorine

> <CAS>
38494-85-8

$$$$