3DMET: B00898

Universal description

 
Entry B00898
Name Abscisate; Abscisic acid; (+)-Abscisic acid
Formula C15H20O4
Weight 264.136
Canonical SMILES C/C(=C/C(=O)[OH-])/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/h5-8,17,19H,9H2,1-4H3/q-1/b6-5+,10-7-/t15-/m1/s1
CASRN® 21293-29-8
COMPOUND C06082
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 263.313
LogP(o/w) 1.919
SlogP 0.9152
LogS -2.47652
SMR 7.00158
TPSA (A2) 77.43
Number of rings 1
Number of atoms 38
   Chiral atoms 1
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 19
Number of bonds 38
   Single bonds 33
   Rotatable single bonds 3
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 266.375
ASA (A2) 488.836
VSA (A2) 302.521
Density 0.992289
Diameter 10
Dipole (debye) 0
Globularity 0.222992
Potential energy (kcal/mol) 0.575291
   angle bend energy 21.6016
   electrostatic energy -63.4058
   non-bond energy -27.7457
   out-of-plane energy 0.0667656
   solvation energy -122.806
   bond stretch-bend energy -4.48605
   torsion energy -3.73899
   Van del Waals energy 35.6601

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry