3DMET: B01270

Universal description

 
Entry B01270
Name Allantoate; Allantoic acid
Formula C4H8N4O4
Weight 176.055
Canonical SMILES NC(=O)NC(NC(=O)N)C(=O)[OH-]
InChI 1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1,9H,(H3,5,7,11)(H3,6,8,12)/q-1
CASRN® 99-16-1
COMPOUND C00499
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 175.124
LogP(o/w) -2.804
SlogP -3.601
LogS 0.03288
SMR 3.42332
TPSA (A2) 150.37
Number of rings 0
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 4
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 18
   Single bonds 15
   Rotatable single bonds 3
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 136.75
ASA (A2) 348.348
VSA (A2) 184.34
Density 1.28799
Diameter 6
Dipole (debye) 0
Globularity 0.181313
Potential energy (kcal/mol) -47.5283
   angle bend energy 12.7762
   electrostatic energy -79.795
   non-bond energy -72.5048
   out-of-plane energy 0.00243808
   solvation energy -140.703
   bond stretch-bend energy -1.74895
   torsion energy 6.54354
   Van del Waals energy 7.29027

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry