About CID 161453199
CID 161453199 (PubChem CID 161453199) has the molecular formula C19H32Br2N6OS
and a molecular weight of 563.45 g/mol.
Molecular Properties
| Compound Name | CID 161453199 |
|---|
| PubChem CID | 161453199 |
|---|
| Molecular Formula | C19H32Br2N6OS |
|---|
| Molecular Weight | 563.45 g/mol |
|---|
| Exact Mass | 561.14 |
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| IUPAC Name | — |
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| SMILES | C=Cc1nn(C)c2ncc(Br)cc12.CSC.Cn1nc(C=O)c2cc(Br)cnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H] |
|---|
| InChI | InChI=1S/C9H8BrN3.C8H6BrN3O.C2H6S.6H2/c1-3-8-7-4-6(10)5-11-9(7)13(2)12-8;1-12-8-6(7(4-13)11-12)2-5(9)3-10-8;1-3-2;;;;;;/h3-5H,1H2,2H3;2-4H,1H3;1-2H3;6*1H/i;;;5*1+1D;1+1 |
|---|
| InChIKey | WAUNQRGFBKOZJS-PQKNPXGOSA-N |
|---|
| XLogP | 6.37 |
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| TPSA | 78.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 563.45 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 161453199?
The IUPAC name of CID 161453199 (CID 161453199) is not available.
What is the SMILES notation for CID 161453199?
The canonical SMILES for CID 161453199 is C=Cc1nn(C)c2ncc(Br)cc12.CSC.Cn1nc(C=O)c2cc(Br)cnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 161453199?
The InChIKey is WAUNQRGFBKOZJS-PQKNPXGOSA-N. The full InChI is InChI=1S/C9H8BrN3.C8H6BrN3O.C2H6S.6H2/c1-3-8-7-4-6(10)5-11-9(7)13(2)12-8;1-12-8-6(7(4-13)11-12)2-5(9)3-10-8;1-3-2;;;;;;/h3-5H,1H2,2H3;2-4H,1H3;1-2H3;6*1H/i;;;5*1+1D;1+1.
What are the key properties of CID 161453199?
CID 161453199 has a molecular weight of 563.45 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161453199 is sourced from PubChem (CID 161453199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).