CID 89020496

C11H10BN3O5S — CID 89020496

IUPAC—
SMILES[B]c1cc2ncc(=O)n3c2n(c1=O)[C@H](COS(C)(=O)=O)C3
InChIInChI=1S/C11H10BN3O5S/c1-21(18,19)20-5-6-4-14-9(16)3-13-8-2-7(12)11(17)15(6)10(8)14/h2-3,6H,4-5H2,1H3/t6-/m0/s1
InChIKeyVLTQDBNHRNOSQV-LURJTMIESA-N
MW307.10 g/mol
LogP-2.12
Rot. Bonds3

About CID 89020496

CID 89020496 (PubChem CID 89020496) has the molecular formula C11H10BN3O5S and a molecular weight of 307.10 g/mol.

Molecular Properties

Compound NameCID 89020496
PubChem CID89020496
Molecular FormulaC11H10BN3O5S
Molecular Weight307.10 g/mol
Exact Mass307.04
IUPAC Name—
SMILES[B]c1cc2ncc(=O)n3c2n(c1=O)[C@H](COS(C)(=O)=O)C3
InChIInChI=1S/C11H10BN3O5S/c1-21(18,19)20-5-6-4-14-9(16)3-13-8-2-7(12)11(17)15(6)10(8)14/h2-3,6H,4-5H2,1H3/t6-/m0/s1
InChIKeyVLTQDBNHRNOSQV-LURJTMIESA-N
XLogP-2.12
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89020496?
The IUPAC name of CID 89020496 (CID 89020496) is not available.
What is the SMILES notation for CID 89020496?
The canonical SMILES for CID 89020496 is [B]c1cc2ncc(=O)n3c2n(c1=O)[C@H](COS(C)(=O)=O)C3.
What is the InChIKey of CID 89020496?
The InChIKey is VLTQDBNHRNOSQV-LURJTMIESA-N. The full InChI is InChI=1S/C11H10BN3O5S/c1-21(18,19)20-5-6-4-14-9(16)3-13-8-2-7(12)11(17)15(6)10(8)14/h2-3,6H,4-5H2,1H3/t6-/m0/s1.
What are the key properties of CID 89020496?
CID 89020496 has a molecular weight of 307.10 g/mol, XLogP of -2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89020496 is sourced from PubChem (CID 89020496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).