Mrv0541 05271412302D
21 23 0 0 0 0 999 V2000
-3.0587 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 2.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
11 1 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
12 11 1 0 0 0 0
13 4 2 0 0 0 0
13 10 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
15 5 2 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 10 1 0 0 0 0
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 16 2 0 0 0 0
20 17 2 0 0 0 0
21 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253478
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
> <INCHI_KEY>
RJMIEHBSYVWVIN-UHFFFAOYSA-N
> <FORMULA>
C17H15NO3
> <MOLECULAR_WEIGHT>
281.3059
> <EXACT_MASS>
281.105193351
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
30.244359054041514
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid
> <ALOGPS_LOGP>
2.44
> <JCHEM_LOGP>
2.8611585593333335
> <ALOGPS_LOGS>
-3.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.683431218934714
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7421788243955914
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4730183754982424
> <JCHEM_POLAR_SURFACE_AREA>
57.61
> <JCHEM_REFRACTIVITY>
79.1441
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
indoprofen
> <JCHEM_VEBER_RULE>
0
$$$$