3DMET: B00239

Universal description

 
Entry B00239
Name (R)-3-hydroxybutanoate; (R)-3-hydroxybutanoic acid; (R)-3-hydroxybutyric acid; D-β-hydroxybutyric acid
Formula C4H8O3
Weight 104.104
Canonical SMILES C[C@@H](O)CC(=O)O
InChI 1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
KEGG C01089
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 104.105
LogP(o/w) -0.349
SlogP -0.1581
LogS 0.40703
SMR 2.39336
TPSA (A2) 57.53
Number of rings 0
Number of atoms 15
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 14
   Single bonds 13
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 96.875
ASA (A2) 264.946
VSA (A2) 127.323
Density 1.07463
Diameter 4
Dipole (debye) 0.686529
Globularity 0.111738
Potential energy (kcal/mol) -11.1845
   angle bend energy 1.29066
   electrostatic energy -17.27
   non-bond energy -11.7611
   out-of-plane energy 0.0303927
   solvation energy -10.1774
   bond stretch-bend energy 0.114834
   torsion energy -1.16703
   Van del Waals energy 5.5089