Mrv0541 10231218302D
13 12 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 5 1 0 0 0 0
3 7 1 6 0 0 0
4 8 1 1 0 0 0
9 5 2 0 0 0 0
10 6 1 0 0 0 0
11 6 2 0 0 0 0
3 12 1 6 0 0 0
4 13 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0031723
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(O)[C@]([H])(O)CC(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1
> <INCHI_KEY>
FRIWJYNKZPJVRL-IUYQGCFVSA-N
> <FORMULA>
C6H10O5
> <MOLECULAR_WEIGHT>
162.1406
> <EXACT_MASS>
162.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
14.59364892582648
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,5S)-4,5-dihydroxy-2-oxohexanoic acid
> <ALOGPS_LOGP>
-1.30
> <JCHEM_LOGP>
-0.7281212736666668
> <ALOGPS_LOGS>
-0.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.893889380196693
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0645523555521614
> <JCHEM_PKA_STRONGEST_BASIC>
-3.017945905375046
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
34.7726
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.19e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-4,5-dihydroxy-2-oxohexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$