Temporary LOTUS id | LTS0202877 |
Name | Sarcosine |
Canonical SMILES | CNCC(=O)O |
2D SMILES | CNCC(=O)O |
IUPAC name | 2-(methylamino)acetic acid |
InChI | InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) |
InChIKey | FSYKKLYZXJSNPZ-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | not applicable |
Pathway | Superclass | Class |
Amino acids and Peptides | Small peptides | Aminoacids |
Total atom number | 13 |
Heavy atom number | 6 |
Bond count | 5 |
Number of carbons | 3 |
Minimal number of rings | 0 |
Maximal number of rings | 0 |
NP-likeness score | 2 |
Alogp | -0.55 |
Alogp2 | 0.3 |
Apol | 12.6516 |
Bpol | 9.2704 |
EccentricConnectivityIndexDescriptor | 31 |
FmfDescriptor | 0 |
Fsp3 | 0.6667 |
FragmentComplexityDescriptor | 114.03 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 32 |
Xlogp | -0.794 |
ZagrebIndex | 20 |
TopoPSA | 49.33 |