3DMET: B00176

Universal description

 
Entry B00176
Name Ethylamine
Formula C2H7N
Weight 45.0578
Canonical SMILES CC[NH3+]
InChI 1/C2H7N/c1-2-3/h2-3H2,1H3/p+1
CASRN® 75-04-7
COMPOUND C00797
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 46.093
LogP(o/w) -0.285
SlogP -0.7518
LogS 0.41528
SMR 1.34291
TPSA (A2) 27.64
Number of rings 0
Number of atoms 11
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 10
   Single bonds 10
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 61.625
ASA (A2) 209.238
VSA (A2) 86.5415
Density 0.731602
Diameter 2
Dipole (debye) 0
Globularity 0.204315
Potential energy (kcal/mol) 1.65302
   angle bend energy 0.944028
   electrostatic energy 0
   non-bond energy 0.761135
   out-of-plane energy 0
   solvation energy -76.432
   bond stretch-bend energy 0.0126408
   torsion energy -3.05214
   Van del Waals energy 0.761135

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry