3DMET: B00065

Universal description

 
Entry B00065
Name Succinate semialdehyde; Succinic semialdehyde
Formula C4H6O3
Weight 102.032
Canonical SMILES OC(=O)CCC=O
InChI 1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
CASRN® 692-29-5
COMPOUND C00232
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 102.089
LogP(o/w) -0.274
SlogP 0.0501
LogS 0.61723
SMR 2.29338
TPSA (A2) 54.37
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 12
   Single bonds 10
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 93.125
ASA (A2) 261.216
VSA (A2) 122.174
Density 1.09626
Diameter 5
Dipole (debye) 1.0819
Globularity 0.0661401
Potential energy (kcal/mol) -6.38765
   angle bend energy 3.0795
   electrostatic energy -14.743
   non-bond energy -11.3966
   out-of-plane energy 0
   solvation energy -15.3805
   bond stretch-bend energy 0.115898
   torsion energy 0.33422
   Van del Waals energy 3.3464

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry