3DMET: B00898

Universal description

 
Entry B00898
Name abscisate; abscisic acid; (+)-abscisic acid; ABA
Formula C15H20O4
Weight 264.319
Canonical SMILES C/C(=C/C(=O)O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C
InChI 1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
KEGG C06082
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 264.321
LogP(o/w) 1.798
SlogP 2.2499
LogS -2.21607
SMR 7.26446
TPSA (A2) 74.6
Number of rings 1
Number of atoms 39
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 19
Number of bonds 39
   Single bonds 34
   Rotatable single bonds 3
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 266.875
ASA (A2) 469.969
VSA (A2) 301.988
Density 0.99043
Diameter 10
Dipole (debye) 1.37542
Globularity 0.139682
Potential energy (kcal/mol) 26.212
   angle bend energy 8.88297
   electrostatic energy -25.9498
   non-bond energy 5.60132
   out-of-plane energy 0.0973795
   solvation energy -16.7535
   bond stretch-bend energy 0.404647
   torsion energy 6.07868
   Van del Waals energy 31.5511