CID 58755860

C9H13BFN3O2 — CID 58755860

IUPAC—
SMILES[B][C@H]1C[C@H](c2cn(CC[18F])nn2)[C@@H](CO)O1
InChIInChI=1S/C9H13BFN3O2/c10-9-3-6(8(5-15)16-9)7-4-14(2-1-11)13-12-7/h4,6,8-9,15H,1-3,5H2/t6-,8-,9-/m1/s1/i11-1
InChIKeyMNMCPEVCEUOEID-BCAKUTCJSA-N
MW224.03 g/mol
LogP-0.39
Rot. Bonds4

About CID 58755860

CID 58755860 (PubChem CID 58755860) has the molecular formula C9H13BFN3O2 and a molecular weight of 224.03 g/mol.

Molecular Properties

Compound NameCID 58755860
PubChem CID58755860
Molecular FormulaC9H13BFN3O2
Molecular Weight224.03 g/mol
Exact Mass224.11
IUPAC Name—
SMILES[B][C@H]1C[C@H](c2cn(CC[18F])nn2)[C@@H](CO)O1
InChIInChI=1S/C9H13BFN3O2/c10-9-3-6(8(5-15)16-9)7-4-14(2-1-11)13-12-7/h4,6,8-9,15H,1-3,5H2/t6-,8-,9-/m1/s1/i11-1
InChIKeyMNMCPEVCEUOEID-BCAKUTCJSA-N
XLogP-0.39
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 58755860?
The IUPAC name of CID 58755860 (CID 58755860) is not available.
What is the SMILES notation for CID 58755860?
The canonical SMILES for CID 58755860 is [B][C@H]1C[C@H](c2cn(CC[18F])nn2)[C@@H](CO)O1.
What is the InChIKey of CID 58755860?
The InChIKey is MNMCPEVCEUOEID-BCAKUTCJSA-N. The full InChI is InChI=1S/C9H13BFN3O2/c10-9-3-6(8(5-15)16-9)7-4-14(2-1-11)13-12-7/h4,6,8-9,15H,1-3,5H2/t6-,8-,9-/m1/s1/i11-1.
What are the key properties of CID 58755860?
CID 58755860 has a molecular weight of 224.03 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58755860 is sourced from PubChem (CID 58755860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).