Mrv0541 05061312082D          

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   -0.7841    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6978    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033931

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N2O3/c1-13-12-19(32-3)24-22(15-8-4-6-10-17(15)28-24)20(13)21-14(2)26(30)23-16-9-5-7-11-18(16)29-25(23)27(21)31/h4-12,28-29H,1-3H3

> <INCHI_KEY>
WNIJCVSAQYOBMV-UHFFFAOYSA-N

> <FORMULA>
C27H20N2O3

> <MOLECULAR_WEIGHT>
420.4593

> <EXACT_MASS>
420.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22860223074116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.0501093489999995

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.589124585056375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943804005121805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884760597793756

> <JCHEM_POLAR_SURFACE_AREA>
74.95

> <JCHEM_REFRACTIVITY>
124.875

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bikoeniquinone A

> <CAS>
155519-84-9

$$$$