Mrv2104 02272420002D
20 21 0 0 0 0 999 V2000
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
13 20 2 0 0 0 0
5 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332586
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC2=C(C=C1C)C(O)=CC(=C2)C(C)(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O4/c1-9-5-12-10(7-14(9)20-4)6-11(8-13(12)17)16(2,3)15(18)19/h5-8,17H,1-4H3,(H,18,19)
> <INCHI_KEY>
YSYMBTPJSRGRMG-UHFFFAOYSA-N
> <FORMULA>
C16H18O4
> <MOLECULAR_WEIGHT>
274.316
> <EXACT_MASS>
274.12050906
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.716216651939806
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-hydroxy-7-methoxy-6-methylnaphthalen-2-yl)-2-methylpropanoic acid
> <JCHEM_LOGP>
3.7516562443333337
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.169322404129758
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.228486218180253
> <JCHEM_PKA_STRONGEST_BASIC>
-4.825870363520268
> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999
> <JCHEM_REFRACTIVITY>
76.3766
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-7-methoxy-6-methylnaphthalen-2-yl)-2-methylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$