CID 171840091

C15H13BN3O3S — CID 171840091

IUPAC—
SMILESCOc1ccc2nc(OCc3ccc(S[B]O)cc3)cnc2n1
InChIInChI=1S/C15H13BN3O3S/c1-21-13-7-6-12-15(19-13)17-8-14(18-12)22-9-10-2-4-11(5-3-10)23-16-20/h2-8,20H,9H2,1H3
InChIKeyQRDPUDJHJMPSPL-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.23
Rot. Bonds6

About CID 171840091

CID 171840091 (PubChem CID 171840091) has the molecular formula C15H13BN3O3S and a molecular weight of 326.17 g/mol.

Molecular Properties

Compound NameCID 171840091
PubChem CID171840091
Molecular FormulaC15H13BN3O3S
Molecular Weight326.17 g/mol
Exact Mass326.08
IUPAC Name—
SMILESCOc1ccc2nc(OCc3ccc(S[B]O)cc3)cnc2n1
InChIInChI=1S/C15H13BN3O3S/c1-21-13-7-6-12-15(19-13)17-8-14(18-12)22-9-10-2-4-11(5-3-10)23-16-20/h2-8,20H,9H2,1H3
InChIKeyQRDPUDJHJMPSPL-UHFFFAOYSA-N
XLogP2.23
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 171840091?
The IUPAC name of CID 171840091 (CID 171840091) is not available.
What is the SMILES notation for CID 171840091?
The canonical SMILES for CID 171840091 is COc1ccc2nc(OCc3ccc(S[B]O)cc3)cnc2n1.
What is the InChIKey of CID 171840091?
The InChIKey is QRDPUDJHJMPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN3O3S/c1-21-13-7-6-12-15(19-13)17-8-14(18-12)22-9-10-2-4-11(5-3-10)23-16-20/h2-8,20H,9H2,1H3.
What are the key properties of CID 171840091?
CID 171840091 has a molecular weight of 326.17 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171840091 is sourced from PubChem (CID 171840091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).