Mrv0541 05061305052D
19 21 0 0 0 0 999 V2000
-1.4515 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 1.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
9 5 2 0 0 0 0
10 7 2 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
12 6 2 0 0 0 0
12 9 1 0 0 0 0
13 8 2 0 0 0 0
13 10 1 0 0 0 0
14 8 1 0 0 0 0
14 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
16 13 1 0 0 0 0
17 15 2 0 0 0 0
18 1 1 0 0 0 0
18 14 1 0 0 0 0
19 2 1 0 0 0 0
19 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030215
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3
> <INCHI_KEY>
BYDOYRHWHKPKQP-UHFFFAOYSA-N
> <FORMULA>
C15H13NO3
> <MOLECULAR_WEIGHT>
255.2686
> <EXACT_MASS>
255.089543287
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.411710561902783
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 2-methoxy-9H-carbazole-3-carboxylate
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
2.936691387666666
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.280878018225504
> <JCHEM_PKA_STRONGEST_BASIC>
-4.889972019482122
> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001
> <JCHEM_REFRACTIVITY>
71.9607
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methoxy-9H-carbazole-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$