Mrv0541 02241201492D          

  9  8  0  0  1  0            999 V2000
   10.1286   -7.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -7.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661   -7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -7.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6036   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4286   -8.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7329   -7.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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
  3  9  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0011659

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)(CO)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m0/s1

> <INCHI_KEY>
HGVJFBSSLICXEM-CRCLSJGQSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.1464

> <EXACT_MASS>
136.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.345309394881504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-methylbutane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.188772296333333

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.098447823363575

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8859950940716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9777325528655147

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
31.116799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-methylbutane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011659

> <GENERIC_NAME>
2-Methylerythritol

$$$$