CID 89267413

C11H16BN3O4S2 — CID 89267413

IUPAC—
SMILES[B]S(=O)(=O)NCC1CCN(c2ncc(C(=O)OC)s2)CC1
InChIInChI=1S/C11H16BN3O4S2/c1-19-10(16)9-7-13-11(20-9)15-4-2-8(3-5-15)6-14-21(12,17)18/h7-8,14H,2-6H2,1H3
InChIKeyCVAPTBSJFQCMSX-UHFFFAOYSA-N
MW329.21 g/mol
LogP0.15
Rot. Bonds5

About CID 89267413

CID 89267413 (PubChem CID 89267413) has the molecular formula C11H16BN3O4S2 and a molecular weight of 329.21 g/mol.

Molecular Properties

Compound NameCID 89267413
PubChem CID89267413
Molecular FormulaC11H16BN3O4S2
Molecular Weight329.21 g/mol
Exact Mass329.07
IUPAC Name—
SMILES[B]S(=O)(=O)NCC1CCN(c2ncc(C(=O)OC)s2)CC1
InChIInChI=1S/C11H16BN3O4S2/c1-19-10(16)9-7-13-11(20-9)15-4-2-8(3-5-15)6-14-21(12,17)18/h7-8,14H,2-6H2,1H3
InChIKeyCVAPTBSJFQCMSX-UHFFFAOYSA-N
XLogP0.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 50.15
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 89267413?
The IUPAC name of CID 89267413 (CID 89267413) is not available.
What is the SMILES notation for CID 89267413?
The canonical SMILES for CID 89267413 is [B]S(=O)(=O)NCC1CCN(c2ncc(C(=O)OC)s2)CC1.
What is the InChIKey of CID 89267413?
The InChIKey is CVAPTBSJFQCMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O4S2/c1-19-10(16)9-7-13-11(20-9)15-4-2-8(3-5-15)6-14-21(12,17)18/h7-8,14H,2-6H2,1H3.
What are the key properties of CID 89267413?
CID 89267413 has a molecular weight of 329.21 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89267413 is sourced from PubChem (CID 89267413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).