About CID 131881771
CID 131881771 (PubChem CID 131881771) has the molecular formula C10H18CaN2O8
and a molecular weight of 334.34 g/mol.
Molecular Properties
| Compound Name | CID 131881771 |
|---|
| PubChem CID | 131881771 |
|---|
| Molecular Formula | C10H18CaN2O8 |
|---|
| Molecular Weight | 334.34 g/mol |
|---|
| Exact Mass | 334.07 |
|---|
| IUPAC Name | — |
|---|
| SMILES | N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.[Ca] |
|---|
| InChI | InChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/t2*3-;/m00./s1 |
|---|
| InChIKey | VOCOBRJTYIJISP-QHTZZOMLSA-N |
|---|
| XLogP | -1.85 |
|---|
| TPSA | 201.24 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 21 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 334.34 |
| LogP ≤ 5 | -1.85 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of CID 131881771?
The IUPAC name of CID 131881771 (CID 131881771) is not available.
What is the SMILES notation for CID 131881771?
The canonical SMILES for CID 131881771 is N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.[Ca].
What is the InChIKey of CID 131881771?
The InChIKey is VOCOBRJTYIJISP-QHTZZOMLSA-N. The full InChI is InChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/t2*3-;/m00./s1.
What are the key properties of CID 131881771?
CID 131881771 has a molecular weight of 334.34 g/mol, XLogP of -1.85, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131881771 is sourced from PubChem (CID 131881771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).