CID 88969890

C10H10BN5S — CID 88969890

IUPAC—
SMILES[B]c1ncc(S)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C10H10BN5S/c11-10-12-4-7(17)9(14-10)13-8-3-6(15-16-8)5-1-2-5/h3-5,17H,1-2H2,(H2,12,13,14,15,16)
InChIKeyBKAREIJHRSCTFC-UHFFFAOYSA-N
MW243.10 g/mol
LogP0.90
Rot. Bonds3

About CID 88969890

CID 88969890 (PubChem CID 88969890) has the molecular formula C10H10BN5S and a molecular weight of 243.10 g/mol.

Molecular Properties

Compound NameCID 88969890
PubChem CID88969890
Molecular FormulaC10H10BN5S
Molecular Weight243.10 g/mol
Exact Mass243.07
IUPAC Name—
SMILES[B]c1ncc(S)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C10H10BN5S/c11-10-12-4-7(17)9(14-10)13-8-3-6(15-16-8)5-1-2-5/h3-5,17H,1-2H2,(H2,12,13,14,15,16)
InChIKeyBKAREIJHRSCTFC-UHFFFAOYSA-N
XLogP0.90
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88969890?
The IUPAC name of CID 88969890 (CID 88969890) is not available.
What is the SMILES notation for CID 88969890?
The canonical SMILES for CID 88969890 is [B]c1ncc(S)c(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of CID 88969890?
The InChIKey is BKAREIJHRSCTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BN5S/c11-10-12-4-7(17)9(14-10)13-8-3-6(15-16-8)5-1-2-5/h3-5,17H,1-2H2,(H2,12,13,14,15,16).
What are the key properties of CID 88969890?
CID 88969890 has a molecular weight of 243.10 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88969890 is sourced from PubChem (CID 88969890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).