CID 160815925

C7H13BO4 — CID 160815925

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)[C@@H](O)C1(C)O
InChIInChI=1S/C7H13BO4/c1-7(10)5(9)4(3-11-2)12-6(7)8/h4-6,9-10H,3H2,1-2H3/t4-,5-,6-,7?/m1/s1
InChIKeyCBIKGDHCOIPBLO-RKEPMNIXSA-N
MW171.99 g/mol
LogP-1.36
Rot. Bonds2

About CID 160815925

CID 160815925 (PubChem CID 160815925) has the molecular formula C7H13BO4 and a molecular weight of 171.99 g/mol.

Molecular Properties

Compound NameCID 160815925
PubChem CID160815925
Molecular FormulaC7H13BO4
Molecular Weight171.99 g/mol
Exact Mass172.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)[C@@H](O)C1(C)O
InChIInChI=1S/C7H13BO4/c1-7(10)5(9)4(3-11-2)12-6(7)8/h4-6,9-10H,3H2,1-2H3/t4-,5-,6-,7?/m1/s1
InChIKeyCBIKGDHCOIPBLO-RKEPMNIXSA-N
XLogP-1.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 160815925?
The IUPAC name of CID 160815925 (CID 160815925) is not available.
What is the SMILES notation for CID 160815925?
The canonical SMILES for CID 160815925 is [B][C@@H]1O[C@H](COC)[C@@H](O)C1(C)O.
What is the InChIKey of CID 160815925?
The InChIKey is CBIKGDHCOIPBLO-RKEPMNIXSA-N. The full InChI is InChI=1S/C7H13BO4/c1-7(10)5(9)4(3-11-2)12-6(7)8/h4-6,9-10H,3H2,1-2H3/t4-,5-,6-,7?/m1/s1.
What are the key properties of CID 160815925?
CID 160815925 has a molecular weight of 171.99 g/mol, XLogP of -1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160815925 is sourced from PubChem (CID 160815925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).