CID 172707773

C12H7NNaO3 — CID 172707773

IUPAC—
SMILESO=c1ccc2nc3c(O)cccc3oc-2c1.[Na]
InChIInChI=1S/C12H7NO3.Na/c14-7-4-5-8-11(6-7)16-10-3-1-2-9(15)12(10)13-8;/h1-6,15H;
InChIKeyWYFOBWZROZJNDW-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.62
Rot. Bonds

About CID 172707773

CID 172707773 (PubChem CID 172707773) has the molecular formula C12H7NNaO3 and a molecular weight of 236.18 g/mol.

Molecular Properties

Compound NameCID 172707773
PubChem CID172707773
Molecular FormulaC12H7NNaO3
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name—
SMILESO=c1ccc2nc3c(O)cccc3oc-2c1.[Na]
InChIInChI=1S/C12H7NO3.Na/c14-7-4-5-8-11(6-7)16-10-3-1-2-9(15)12(10)13-8;/h1-6,15H;
InChIKeyWYFOBWZROZJNDW-UHFFFAOYSA-N
XLogP1.62
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172707773?
The IUPAC name of CID 172707773 (CID 172707773) is not available.
What is the SMILES notation for CID 172707773?
The canonical SMILES for CID 172707773 is O=c1ccc2nc3c(O)cccc3oc-2c1.[Na].
What is the InChIKey of CID 172707773?
The InChIKey is WYFOBWZROZJNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3.Na/c14-7-4-5-8-11(6-7)16-10-3-1-2-9(15)12(10)13-8;/h1-6,15H;.
What are the key properties of CID 172707773?
CID 172707773 has a molecular weight of 236.18 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172707773 is sourced from PubChem (CID 172707773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).