3DMET: B00545

Universal description

 
Entry B00545
Name N,N-Dimethylformamide; N,N-Dimethylmethanamide; DMF
Formula C3H7NO
Weight 73.0528
Canonical SMILES CN(C)C=O
InChI 1/C3H7NO/c1-4(2)3-5/h3H,1-2H3
CASRN® 68-12-2
COMPOUND C03134
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 73.095
LogP(o/w) -0.283
SlogP -0.2956
LogS 0.4466
SMR 1.9751
TPSA (A2) 20.31
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 11
   Single bonds 10
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 81.125
ASA (A2) 235.472
VSA (A2) 110.414
Density 0.901017
Diameter 3
Dipole (debye) 0
Globularity 0.145631
Potential energy (kcal/mol) 5.51514
   angle bend energy 4.7679
   electrostatic energy -7.86472
   non-bond energy -3.02959
   out-of-plane energy 0
   solvation energy -7.89532
   bond stretch-bend energy 0.29138
   torsion energy 2.77928
   Van del Waals energy 4.83513

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry