CID 87302028

C7H5BClN2NaOS — CID 87302028

IUPAC—
SMILESOCc1cc2ncnc(Cl)c2s1.[B-].[Na+]
InChIInChI=1S/C7H5ClN2OS.B.Na/c8-7-6-5(9-3-10-7)1-4(2-11)12-6;;/h1,3,11H,2H2;;/q;-1;+1
InChIKeyBCTKLTWEGJZQNB-UHFFFAOYSA-N
MW234.45 g/mol
LogP-1.54
Rot. Bonds1

About CID 87302028

CID 87302028 (PubChem CID 87302028) has the molecular formula C7H5BClN2NaOS and a molecular weight of 234.45 g/mol.

Molecular Properties

Compound NameCID 87302028
PubChem CID87302028
Molecular FormulaC7H5BClN2NaOS
Molecular Weight234.45 g/mol
Exact Mass233.98
IUPAC Name—
SMILESOCc1cc2ncnc(Cl)c2s1.[B-].[Na+]
InChIInChI=1S/C7H5ClN2OS.B.Na/c8-7-6-5(9-3-10-7)1-4(2-11)12-6;;/h1,3,11H,2H2;;/q;-1;+1
InChIKeyBCTKLTWEGJZQNB-UHFFFAOYSA-N
XLogP-1.54
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87302028?
The IUPAC name of CID 87302028 (CID 87302028) is not available.
What is the SMILES notation for CID 87302028?
The canonical SMILES for CID 87302028 is OCc1cc2ncnc(Cl)c2s1.[B-].[Na+].
What is the InChIKey of CID 87302028?
The InChIKey is BCTKLTWEGJZQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2OS.B.Na/c8-7-6-5(9-3-10-7)1-4(2-11)12-6;;/h1,3,11H,2H2;;/q;-1;+1.
What are the key properties of CID 87302028?
CID 87302028 has a molecular weight of 234.45 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87302028 is sourced from PubChem (CID 87302028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).