3DMET: B00405

Universal description

 
Entry B00405
Name Dehydroalanine; 2-Aminoacrylate
Formula C3H5NO2
Weight 87.032
Canonical SMILES *C(*)C(=N(*)*)C(=O)[OH-]
InChI 1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-11H,1-2H2/q-2/t3-,4-,5+/m0/s1
CASRN® 1948-56-7
COMPOUND C02218
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 86.07
LogP(o/w) -0.329
SlogP -1.22403
LogS 0.20271
SMR 1.84077
TPSA (A2) 63.98
Number of rings 0
Number of atoms 10
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 9
   Single bonds 7
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 80.875
ASA (A2) 241.988
VSA (A2) 110.19
Density 1.02689
Diameter 3
Dipole (debye) 0
Globularity 0.0567898
Potential energy (kcal/mol) 134.84
   angle bend energy 24.157
   electrostatic energy -9.7951
   non-bond energy -7.67669
   out-of-plane energy 4.4336
   solvation energy -110.859
   bond stretch-bend energy -5.52893
   torsion energy 75.3268
   Van del Waals energy 2.11841

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry