CID 173407773

C16H14N4NaO3S — CID 173407773

IUPAC—
SMILESO=S(=O)(O)C(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.[Na]
InChIInChI=1S/C16H14N4O3S.Na/c21-24(22,23)14(16-19-12-7-3-4-8-13(12)20-16)9-15-17-10-5-1-2-6-11(10)18-15;/h1-8,14H,9H2,(H,17,18)(H,19,20)(H,21,22,23);
InChIKeyJBJMNBAPHMRNPU-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.23
Rot. Bonds4

About CID 173407773

CID 173407773 (PubChem CID 173407773) has the molecular formula C16H14N4NaO3S and a molecular weight of 365.37 g/mol.

Molecular Properties

Compound NameCID 173407773
PubChem CID173407773
Molecular FormulaC16H14N4NaO3S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name—
SMILESO=S(=O)(O)C(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.[Na]
InChIInChI=1S/C16H14N4O3S.Na/c21-24(22,23)14(16-19-12-7-3-4-8-13(12)20-16)9-15-17-10-5-1-2-6-11(10)18-15;/h1-8,14H,9H2,(H,17,18)(H,19,20)(H,21,22,23);
InChIKeyJBJMNBAPHMRNPU-UHFFFAOYSA-N
XLogP2.23
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173407773?
The IUPAC name of CID 173407773 (CID 173407773) is not available.
What is the SMILES notation for CID 173407773?
The canonical SMILES for CID 173407773 is O=S(=O)(O)C(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.[Na].
What is the InChIKey of CID 173407773?
The InChIKey is JBJMNBAPHMRNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S.Na/c21-24(22,23)14(16-19-12-7-3-4-8-13(12)20-16)9-15-17-10-5-1-2-6-11(10)18-15;/h1-8,14H,9H2,(H,17,18)(H,19,20)(H,21,22,23);.
What are the key properties of CID 173407773?
CID 173407773 has a molecular weight of 365.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173407773 is sourced from PubChem (CID 173407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).