3DMET: B00405

Universal description

 
Entry B00405
Name 2-Aminoacrylate; Dehydroalanine
Formula C3H5NO2
Weight 87.032
Canonical SMILES NC(=C)C(=O)O
InChI 1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
CASRN® ND
COMPOUND C02218
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 87.078
LogP(o/w) -2.53473
SlogP -0.4566
LogS 0.16048
SMR 2.09632
TPSA (A2) 63.32
Number of rings 0
Number of atoms 11
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 10
   Single bonds 8
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 80.875
ASA (A2) 241.988
VSA (A2) 110.101
Density 1.0767
Diameter 3
Dipole (debye) 0.549607
Globularity 0.0567934
Potential energy (kcal/mol) 66.6343
   angle bend energy 6.04274
   electrostatic energy 1.18455
   non-bond energy 5.89834
   out-of-plane energy 36.9641
   solvation energy -14.1558
   bond stretch-bend energy 0.383603
   torsion energy 12.587
   Van del Waals energy 4.7138

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry