FTT
Mrv0541 02231216262D
18 17 0 0 0 0 999 V2000
-4.6445 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.1646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5010 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -0.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 15 2 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 1 0 0 0
3 18 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047815
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
> <INCHI_KEY>
ATRNZOYKSNPPBF-CYBMUJFWSA-N
> <FORMULA>
C14H28O3
> <MOLECULAR_WEIGHT>
244.3703
> <EXACT_MASS>
244.203844762
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
30.856556396012678
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R)-3-hydroxytetradecanoic acid
> <ALOGPS_LOGP>
4.69
> <JCHEM_LOGP>
4.136634380666667
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.288498288670866
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
69.3971
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.99e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-tetradecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$