Mrv1652309112106052D
20 22 0 0 0 0 999 V2000
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 -4.8550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
3 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
16 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249574
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)C1CCC2=C1C=CC(OCCN1C=CN=C1)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O3/c18-15(19)14-3-1-11-9-12(2-4-13(11)14)20-8-7-17-6-5-16-10-17/h2,4-6,9-10,14H,1,3,7-8H2,(H,18,19)
> <INCHI_KEY>
IRWWXLHSNMVHNY-UHFFFAOYSA-N
> <FORMULA>
C15H16N2O3
> <MOLECULAR_WEIGHT>
272.304
> <EXACT_MASS>
272.116092383
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
28.404165162302498
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[2-(1H-imidazol-1-yl)ethoxy]-2,3-dihydro-1H-indene-1-carboxylic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
1.1537823860552319
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9502504057257775
> <JCHEM_PKA_STRONGEST_BASIC>
6.7726758733706705
> <JCHEM_POLAR_SURFACE_AREA>
64.35
> <JCHEM_REFRACTIVITY>
73.5828
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(imidazol-1-yl)ethoxy]-2,3-dihydro-1H-indene-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$