3DMET: B00073

Universal description

 
Entry B00073
Name Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid
Formula C6H5NO2
Weight 123.032
Canonical SMILES [OH-]C(=O)c1cccnc1
InChI 1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8H/q-1
CASRN® 59-67-6
COMPOUND C00253
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 122.103
LogP(o/w) 0.471
SlogP -0.5549
LogS -0.35659
SMR 2.85675
TPSA (A2) 53.02
Number of rings 1
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 9
Number of bonds 13
   Single bonds 6
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 115.625
ASA (A2) 280.006
VSA (A2) 137.134
Density 1.06474
Diameter 5
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) -13.2119
   angle bend energy 6.58605
   electrostatic energy -42.1442
   non-bond energy -26.6265
   out-of-plane energy 0
   solvation energy -113.856
   bond stretch-bend energy -0.336522
   torsion energy -3.86358e-14
   Van del Waals energy 15.5177

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry