CID 131986712

C15H12FN3NaO3 — CID 131986712

IUPAC—
SMILESCOCc1cc(-c2cccc(F)c2)nc2c(C(=O)O)cnn12.[Na]
InChIInChI=1S/C15H12FN3O3.Na/c1-22-8-11-6-13(9-3-2-4-10(16)5-9)18-14-12(15(20)21)7-17-19(11)14;/h2-7H,8H2,1H3,(H,20,21);
InChIKeyJZMSPEVTBLLUSY-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.00
Rot. Bonds4

About CID 131986712

CID 131986712 (PubChem CID 131986712) has the molecular formula C15H12FN3NaO3 and a molecular weight of 324.27 g/mol.

Molecular Properties

Compound NameCID 131986712
PubChem CID131986712
Molecular FormulaC15H12FN3NaO3
Molecular Weight324.27 g/mol
Exact Mass324.08
IUPAC Name—
SMILESCOCc1cc(-c2cccc(F)c2)nc2c(C(=O)O)cnn12.[Na]
InChIInChI=1S/C15H12FN3O3.Na/c1-22-8-11-6-13(9-3-2-4-10(16)5-9)18-14-12(15(20)21)7-17-19(11)14;/h2-7H,8H2,1H3,(H,20,21);
InChIKeyJZMSPEVTBLLUSY-UHFFFAOYSA-N
XLogP2.00
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 131986712?
The IUPAC name of CID 131986712 (CID 131986712) is not available.
What is the SMILES notation for CID 131986712?
The canonical SMILES for CID 131986712 is COCc1cc(-c2cccc(F)c2)nc2c(C(=O)O)cnn12.[Na].
What is the InChIKey of CID 131986712?
The InChIKey is JZMSPEVTBLLUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3.Na/c1-22-8-11-6-13(9-3-2-4-10(16)5-9)18-14-12(15(20)21)7-17-19(11)14;/h2-7H,8H2,1H3,(H,20,21);.
What are the key properties of CID 131986712?
CID 131986712 has a molecular weight of 324.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131986712 is sourced from PubChem (CID 131986712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).