CID 123721887

C8H17BNO4P — CID 123721887

IUPAC—
SMILES[B]C1CC(NP(=O)(O)CCC)C(CO)O1
InChIInChI=1S/C8H17BNO4P/c1-2-3-15(12,13)10-6-4-8(9)14-7(6)5-11/h6-8,11H,2-5H2,1H3,(H2,10,12,13)
InChIKeyBXYMMUJXAUPBOU-UHFFFAOYSA-N
MW233.01 g/mol
LogP-0.18
Rot. Bonds5

About CID 123721887

CID 123721887 (PubChem CID 123721887) has the molecular formula C8H17BNO4P and a molecular weight of 233.01 g/mol.

Molecular Properties

Compound NameCID 123721887
PubChem CID123721887
Molecular FormulaC8H17BNO4P
Molecular Weight233.01 g/mol
Exact Mass233.10
IUPAC Name—
SMILES[B]C1CC(NP(=O)(O)CCC)C(CO)O1
InChIInChI=1S/C8H17BNO4P/c1-2-3-15(12,13)10-6-4-8(9)14-7(6)5-11/h6-8,11H,2-5H2,1H3,(H2,10,12,13)
InChIKeyBXYMMUJXAUPBOU-UHFFFAOYSA-N
XLogP-0.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.01
LogP ≤ 5-0.18
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'}

Analyze CID 123721887 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 123721887?
The IUPAC name of CID 123721887 (CID 123721887) is not available.
What is the SMILES notation for CID 123721887?
The canonical SMILES for CID 123721887 is [B]C1CC(NP(=O)(O)CCC)C(CO)O1.
What is the InChIKey of CID 123721887?
The InChIKey is BXYMMUJXAUPBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BNO4P/c1-2-3-15(12,13)10-6-4-8(9)14-7(6)5-11/h6-8,11H,2-5H2,1H3,(H2,10,12,13).
What are the key properties of CID 123721887?
CID 123721887 has a molecular weight of 233.01 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123721887 is sourced from PubChem (CID 123721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).