CID 123916483

C6H13BNO4P — CID 123916483

IUPAC—
SMILES[B]C1CCC(C(C)OP(=O)(O)O)N1
InChIInChI=1S/C6H13BNO4P/c1-4(12-13(9,10)11)5-2-3-6(7)8-5/h4-6,8H,2-3H2,1H3,(H2,9,10,11)
InChIKeyCJAFMUREWAKORD-UHFFFAOYSA-N
MW204.96 g/mol
LogP-0.27
Rot. Bonds3

About CID 123916483

CID 123916483 (PubChem CID 123916483) has the molecular formula C6H13BNO4P and a molecular weight of 204.96 g/mol.

Molecular Properties

Compound NameCID 123916483
PubChem CID123916483
Molecular FormulaC6H13BNO4P
Molecular Weight204.96 g/mol
Exact Mass205.07
IUPAC Name—
SMILES[B]C1CCC(C(C)OP(=O)(O)O)N1
InChIInChI=1S/C6H13BNO4P/c1-4(12-13(9,10)11)5-2-3-6(7)8-5/h4-6,8H,2-3H2,1H3,(H2,9,10,11)
InChIKeyCJAFMUREWAKORD-UHFFFAOYSA-N
XLogP-0.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.96
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123916483?
The IUPAC name of CID 123916483 (CID 123916483) is not available.
What is the SMILES notation for CID 123916483?
The canonical SMILES for CID 123916483 is [B]C1CCC(C(C)OP(=O)(O)O)N1.
What is the InChIKey of CID 123916483?
The InChIKey is CJAFMUREWAKORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BNO4P/c1-4(12-13(9,10)11)5-2-3-6(7)8-5/h4-6,8H,2-3H2,1H3,(H2,9,10,11).
What are the key properties of CID 123916483?
CID 123916483 has a molecular weight of 204.96 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123916483 is sourced from PubChem (CID 123916483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).