3DMET: B00073

Universal description

 
Entry B00073
Name nicotinate; nicotinic acid; niacin; 3-pyridinecarboxylic acid
Formula C6H5NO2
Weight 123.11
Canonical SMILES OC(=O)c1cccnc1
InChI 1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
KEGG C00253
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 123.111
LogP(o/w) 0.35
SlogP 0.7798
LogS -0.09614
SMR 3.11963
TPSA (A2) 50.19
Number of rings 1
Number of atoms 14
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 9
Number of bonds 14
   Single bonds 7
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 113.75
ASA (A2) 283.082
VSA (A2) 133.593
Density 1.08229
Diameter 5
Dipole (debye) 0.190017
Globularity 4.74682e-08
Potential energy (kcal/mol) 14.5466
   angle bend energy 4.54877
   electrostatic energy -9.99091
   non-bond energy 6.93603
   out-of-plane energy 2.21398e-05
   solvation energy -12.595
   bond stretch-bend energy 0.501857
   torsion energy 1.60407
   Van del Waals energy 16.9269