2.0
2015-09-08 17:48:22 -0600
2015-10-15 16:13:23 -0600
ECMDB24009
M2MDB006126
(R)-3-Hydroxybutyric acid
(R)-3-Hydroxybutyrate
C4H8O3
104.1045
104.047344122
(3R)-3-hydroxybutanoic acid
(-)-3-hydroxybutyric acid
C[C@@H](O)CC(O)=O
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
WHBMMWSBFZVSSR-GSVOUGTGSA-N
logp
-0.50
logs
0.71
solubility
5.39e+02 g/l
logp
-0.39
pka_strongest_acidic
4.41
pka_strongest_basic
-2.6
iupac
(3R)-3-hydroxybutanoic acid
average_mass
104.1045
mono_mass
104.047344122
smiles
C[C@@H](O)CC(O)=O
formula
C4H8O3
inchi
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
inchikey
WHBMMWSBFZVSSR-GSVOUGTGSA-N
polar_surface_area
57.53
refractivity
23.46
polarizability
9.96
rotatable_bond_count
2
acceptor_count
3
donor_count
2
physiological_charge
-1
formal_charge
0
Specdb::CMs
26212
Specdb::CMs
30136
Specdb::CMs
37241
Specdb::CMs
99520
Specdb::CMs
133294
Specdb::CMs
141028
Specdb::CMs
1046881
Specdb::CMs
1046882
Specdb::CMs
1046884
Specdb::CMs
1046886
Specdb::CMs
1046888
Specdb::EiMs
2010
Specdb::NmrOneD
1027
Specdb::NmrOneD
5332
Specdb::NmrOneD
5333
Specdb::NmrOneD
5334
Specdb::NmrOneD
5335
Specdb::NmrOneD
5336
Specdb::NmrOneD
5337
Specdb::NmrOneD
5338
Specdb::NmrOneD
5339
Specdb::NmrOneD
5340
Specdb::NmrOneD
5341
Specdb::NmrOneD
5342
Specdb::NmrOneD
5343
Specdb::NmrOneD
5344
Specdb::NmrOneD
5345
Specdb::NmrOneD
5346
Specdb::NmrOneD
5347
Specdb::NmrOneD
5348
Specdb::NmrOneD
5349
Specdb::NmrOneD
5350
Specdb::NmrOneD
5351
Specdb::MsMs
16
Specdb::MsMs
17
Specdb::MsMs
18
Specdb::MsMs
2526
Specdb::MsMs
2527
Specdb::MsMs
2528
Specdb::MsMs
2529
Specdb::MsMs
2530
Specdb::MsMs
324085
Specdb::MsMs
324086
Specdb::MsMs
324087
Specdb::MsMs
372409
Specdb::MsMs
372410
Specdb::MsMs
372411
Specdb::MsMs
437816
Specdb::MsMs
437817
Specdb::MsMs
437818
Specdb::MsMs
437819
Specdb::MsMs
437820
Specdb::MsMs
440114
Specdb::MsMs
2233646
Specdb::MsMs
2252490
Specdb::MsMs
2253978
Specdb::MsMs
2254601
Specdb::MsMs
2255993
Specdb::NmrTwoD
920