About CID 58833977
CID 58833977 (PubChem CID 58833977) has the molecular formula C20H15N3O4Y-2
and a molecular weight of 450.26 g/mol.
Molecular Properties
| Compound Name | CID 58833977 |
|---|
| PubChem CID | 58833977 |
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| Molecular Formula | C20H15N3O4Y-2 |
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| Molecular Weight | 450.26 g/mol |
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| Exact Mass | 450.01 |
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| IUPAC Name | — |
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| SMILES | O=C1Nc2ccc(CN3[CH-]CC3)cc2C1=O.O=C1[N-]C(=O)c2ccccc21.[Y] |
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| InChI | InChI=1S/C12H11N2O2.C8H5NO2.Y/c15-11-9-6-8(7-14-4-1-5-14)2-3-10(9)13-12(11)16;10-7-5-3-1-2-4-6(5)8(11)9-7;/h2-4,6H,1,5,7H2,(H,13,15,16);1-4H,(H,9,10,11);/q-1;;/p-1 |
|---|
| InChIKey | UZHBMBREOJIUNJ-UHFFFAOYSA-M |
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| XLogP | 2.54 |
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| TPSA | 97.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 450.26 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 58833977?
The IUPAC name of CID 58833977 (CID 58833977) is not available.
What is the SMILES notation for CID 58833977?
The canonical SMILES for CID 58833977 is O=C1Nc2ccc(CN3[CH-]CC3)cc2C1=O.O=C1[N-]C(=O)c2ccccc21.[Y].
What is the InChIKey of CID 58833977?
The InChIKey is UZHBMBREOJIUNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N2O2.C8H5NO2.Y/c15-11-9-6-8(7-14-4-1-5-14)2-3-10(9)13-12(11)16;10-7-5-3-1-2-4-6(5)8(11)9-7;/h2-4,6H,1,5,7H2,(H,13,15,16);1-4H,(H,9,10,11);/q-1;;/p-1.
What are the key properties of CID 58833977?
CID 58833977 has a molecular weight of 450.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58833977 is sourced from PubChem (CID 58833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).