3DMET: B04895

Universal description

 
Entry B04895
Name Tropinone; 3-Tropanone
Formula C8H13NO
Weight 139.1
Canonical SMILES OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(=O)[OH-]
InChI 1/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18-19,21H,1-3H2,(H,12,17)/q-1/t4-,5+,7+,8+,9+,11-/m0/s1
CASRN® 532-24-1
COMPOUND C00783
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 324.262
LogP(o/w) -3.707
SlogP -6.2341
LogS 0.64663
SMR 6.35695
TPSA (A2) 199.84
Number of rings 1
Number of atoms 40
   Chiral atoms 6
   H-bond acceptor 8
   H-bond donor 7
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 22
Number of bonds 40
   Single bonds 38
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 268.75
ASA (A2) 514.849
VSA (A2) 319.34
Density 1.21031
Diameter 9
Dipole (debye) 0
Globularity 0.136571
Potential energy (kcal/mol) 111.939
   angle bend energy 17.1381
   electrostatic energy 35.5578
   non-bond energy 60.9493
   out-of-plane energy 0.0751856
   solvation energy -152.186
   bond stretch-bend energy 0.0874114
   torsion energy 20.1273
   Van del Waals energy 25.3916

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms