CID 58444017

C11H15B2N4O3S — CID 58444017

IUPAC—
SMILES[H]/N=C/O[B]C(Cc1cn(B(C)O)cn1)C(O)c1nccs1
InChIInChI=1S/C11H15B2N4O3S/c1-13(19)17-5-8(16-7-17)4-9(12-20-6-14)10(18)11-15-2-3-21-11/h2-3,5-7,9-10,14,18-19H,4H2,1H3/b14-6+
InChIKeyHICZSKHCYUKTAA-MKMNVTDBSA-N
MW304.96 g/mol
LogP0.61
Rot. Bonds8

About CID 58444017

CID 58444017 (PubChem CID 58444017) has the molecular formula C11H15B2N4O3S and a molecular weight of 304.96 g/mol.

Molecular Properties

Compound NameCID 58444017
PubChem CID58444017
Molecular FormulaC11H15B2N4O3S
Molecular Weight304.96 g/mol
Exact Mass305.11
IUPAC Name—
SMILES[H]/N=C/O[B]C(Cc1cn(B(C)O)cn1)C(O)c1nccs1
InChIInChI=1S/C11H15B2N4O3S/c1-13(19)17-5-8(16-7-17)4-9(12-20-6-14)10(18)11-15-2-3-21-11/h2-3,5-7,9-10,14,18-19H,4H2,1H3/b14-6+
InChIKeyHICZSKHCYUKTAA-MKMNVTDBSA-N
XLogP0.61
TPSA104.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.96
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58444017?
The IUPAC name of CID 58444017 (CID 58444017) is not available.
What is the SMILES notation for CID 58444017?
The canonical SMILES for CID 58444017 is [H]/N=C/O[B]C(Cc1cn(B(C)O)cn1)C(O)c1nccs1.
What is the InChIKey of CID 58444017?
The InChIKey is HICZSKHCYUKTAA-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H15B2N4O3S/c1-13(19)17-5-8(16-7-17)4-9(12-20-6-14)10(18)11-15-2-3-21-11/h2-3,5-7,9-10,14,18-19H,4H2,1H3/b14-6+.
What are the key properties of CID 58444017?
CID 58444017 has a molecular weight of 304.96 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58444017 is sourced from PubChem (CID 58444017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).