Mrv0541 05061306402D
19 21 0 0 0 0 999 V2000
3.3629 -3.1605 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
2.6484 -2.7480 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
3.9604 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
3.4084 -0.3721 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
0.4595 -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
0.1624 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
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -1.5105 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
1.2195 -1.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -1.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
9 8 2 0 0 0 0
11 2 1 0 0 0 0
11 8 1 0 0 0 0
11 10 2 0 0 0 0
12 6 2 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 7 2 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 13 2 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 16 2 0 0 0 0
19 3 1 0 0 0 0
19 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032758
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3
> <INCHI_KEY>
OZYJBMQHTNVEAD-UHFFFAOYSA-N
> <FORMULA>
C16H15NO2
> <MOLECULAR_WEIGHT>
253.2958
> <EXACT_MASS>
253.110278729
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
28.53136840590627
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 3-methyl-9H-carbazole-9-carboxylate
> <ALOGPS_LOGP>
4.09
> <JCHEM_LOGP>
3.900215278666666
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
31.23
> <JCHEM_REFRACTIVITY>
74.15590000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-methylcarbazole-9-carboxylate
> <JCHEM_VEBER_RULE>
1
$$$$