3DMET: B00312

Universal description

 
Entry B00312
Name Urethane; Ethyl carbamate
Formula C3H7NO2
Weight 89.0477
Canonical SMILES CCOC(=O)N
InChI 1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
CASRN® 51-79-6
COMPOUND C01537
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 87.125
ASA (A2) 261.908
VSA (A2) 119.1
Density 1.0226
Diameter 4
Dipole (debye) 0
Globularity 0.0597643
Potential energy (kcal/mol) -23.5082
   angle bend energy 1.48056
   electrostatic energy -29.5364
   non-bond energy -25.1516
   out-of-plane energy 0
   solvation energy -5.81037
   bond stretch-bend energy -0.0222569
   torsion energy -1.27206
   Van del Waals energy 4.38474

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry