CID 88954271

C7H13BO4 — CID 88954271

IUPAC—
SMILES[B]C1OC(CO)[C@](C)(CO)[C@H]1O
InChIInChI=1S/C7H13BO4/c1-7(3-10)4(2-9)12-6(8)5(7)11/h4-6,9-11H,2-3H2,1H3/t4?,5-,6?,7-/m0/s1
InChIKeyWYPBSNUZCZIQGT-QVXSNWCSSA-N
MW171.99 g/mol
LogP-1.77
Rot. Bonds2

About CID 88954271

CID 88954271 (PubChem CID 88954271) has the molecular formula C7H13BO4 and a molecular weight of 171.99 g/mol.

Molecular Properties

Compound NameCID 88954271
PubChem CID88954271
Molecular FormulaC7H13BO4
Molecular Weight171.99 g/mol
Exact Mass172.09
IUPAC Name—
SMILES[B]C1OC(CO)[C@](C)(CO)[C@H]1O
InChIInChI=1S/C7H13BO4/c1-7(3-10)4(2-9)12-6(8)5(7)11/h4-6,9-11H,2-3H2,1H3/t4?,5-,6?,7-/m0/s1
InChIKeyWYPBSNUZCZIQGT-QVXSNWCSSA-N
XLogP-1.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
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 88954271?
The IUPAC name of CID 88954271 (CID 88954271) is not available.
What is the SMILES notation for CID 88954271?
The canonical SMILES for CID 88954271 is [B]C1OC(CO)[C@](C)(CO)[C@H]1O.
What is the InChIKey of CID 88954271?
The InChIKey is WYPBSNUZCZIQGT-QVXSNWCSSA-N. The full InChI is InChI=1S/C7H13BO4/c1-7(3-10)4(2-9)12-6(8)5(7)11/h4-6,9-11H,2-3H2,1H3/t4?,5-,6?,7-/m0/s1.
What are the key properties of CID 88954271?
CID 88954271 has a molecular weight of 171.99 g/mol, XLogP of -1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88954271 is sourced from PubChem (CID 88954271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).