3DMET: B00312

Universal description

 
Entry B00312
Name urethane; ethyl carbamate
Formula C3H7NO2
Weight 89.093
Canonical SMILES CCOC(=O)N
InChI 1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
KEGG C01537
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 89.094
LogP(o/w) -0.186
SlogP 0.1016
LogS -0.27313
SMR 2.12094
TPSA (A2) 52.32
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 12
   Single bonds 11
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 86.375
ASA (A2) 258.834
VSA (A2) 117.875
Density 1.03148
Diameter 4
Dipole (debye) 0.543677
Globularity 0.0595514
Potential energy (kcal/mol) -25.027
   angle bend energy 1.5909
   electrostatic energy -29.1551
   non-bond energy -25.5405
   out-of-plane energy 8.03866e-06
   solvation energy -6.07162
   bond stretch-bend energy 0.0455622
   torsion energy -1.32756
   Van del Waals energy 3.6146