About Psoralen
Psoralen (PubChem CID 6199) has the molecular formula C11H6O3
and a molecular weight of 186.16 g/mol. Its IUPAC name is furo[3,2-g]chromen-7-one.
Molecular Properties
| Compound Name | Psoralen |
|---|
| PubChem CID | 6199 |
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| Molecular Formula | C11H6O3 |
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| Molecular Weight | 186.16 g/mol |
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| Exact Mass | 186.03 |
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| IUPAC Name | furo[3,2-g]chromen-7-one |
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| SMILES | C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 |
|---|
| InChI | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H |
|---|
| InChIKey | ZCCUUQDIBDJBTK-UHFFFAOYSA-N |
|---|
| XLogP | 2.30 |
|---|
| TPSA | 39.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 14 |
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| Complexity | 284 |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 186.16 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of Psoralen?
The IUPAC name of Psoralen (CID 6199) is furo[3,2-g]chromen-7-one.
What is the SMILES notation for Psoralen?
The canonical SMILES for Psoralen is C1=CC(=O)OC2=CC3=C(C=CO3)C=C21.
What is the InChIKey of Psoralen?
The InChIKey is ZCCUUQDIBDJBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H.
What are the key properties of Psoralen?
Psoralen has a molecular weight of 186.16 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Psoralen is sourced from PubChem (CID 6199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).