3DMET: B00867

Universal description

 
Entry B00867
Name coumarin; coumarine; cumarin; 2H-1-benzopyran-2-one; 1,2-benzopyrone; 2-propenoic acid, 3-(2-hydroxyphenyl)-, δ-lactone; 5,6-benzo-2-pyrone; benzo-α-pyrone; cis-o-coumarinic acid lactone; coumarinic anhydride; o-hydroxycinnamic acid lactone; rattex; tonka bean camphor
Formula C9H6O2
Weight 146.144
Canonical SMILES O=c1ccc2ccccc2o1
InChI 1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
KEGG C05851
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 146.145
LogP(o/w) 2.175
SlogP 1.6188
LogS -2.771
SMR 4.1111
TPSA (A2) 26.3
Number of rings 2
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 11
Number of bonds 18
   Single bonds 10
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 138.875
ASA (A2) 316.966
VSA (A2) 153.989
Density 1.05235
Diameter 6
Dipole (debye) 1.01439
Globularity 1.23364e-08
Potential energy (kcal/mol) 34.8443
   angle bend energy 11.7493
   electrostatic energy 0.259736
   non-bond energy 21.5462
   out-of-plane energy 4.07065e-05
   solvation energy -4.41251
   bond stretch-bend energy -0.36079
   torsion energy -0.0638978
   Van del Waals energy 21.2864