Mrv0541 05061310342D
19 21 0 0 0 0 999 V2000
5.0645 1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.0256 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
2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 1.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 3 1 0 0 0 0
10 7 2 0 0 0 0
11 7 1 0 0 0 0
12 5 1 0 0 0 0
12 11 1 0 0 0 0
13 4 1 0 0 0 0
13 11 2 0 0 0 0
14 6 2 0 0 0 0
15 12 2 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 8 2 0 0 0 0
18 1 1 0 0 0 0
18 10 1 0 0 0 0
19 2 1 0 0 0 0
19 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018035
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(NC3=C2C=C(C=O)C=C3OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3/c1-18-10-3-4-13-11(7-10)12-5-9(8-17)6-14(19-2)15(12)16-13/h3-8,16H,1-2H3
> <INCHI_KEY>
YUERFEQINUDZDT-UHFFFAOYSA-N
> <FORMULA>
C15H13NO3
> <MOLECULAR_WEIGHT>
255.2686
> <EXACT_MASS>
255.089543287
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.253098169429812
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,6-dimethoxy-9H-carbazole-3-carbaldehyde
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
2.4880455026666657
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.629917711116892
> <JCHEM_PKA_STRONGEST_BASIC>
-4.55182260051096
> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001
> <JCHEM_REFRACTIVITY>
72.9826
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethoxy-9H-carbazole-3-carbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018035
> <GENERIC_NAME>
1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde
$$$$