CID 135037064

C5H7BO3 — CID 135037064

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@@H]2O[C@@H]21
InChIInChI=1S/C5H7BO3/c6-5-4-3(9-4)2(1-7)8-5/h2-5,7H,1H2/t2-,3+,4+,5-/m1/s1
InChIKeyATGQVKVWWUJHIS-MGCNEYSASA-N
MW125.92 g/mol
LogP-1.36
Rot. Bonds1

About CID 135037064

CID 135037064 (PubChem CID 135037064) has the molecular formula C5H7BO3 and a molecular weight of 125.92 g/mol.

Molecular Properties

Compound NameCID 135037064
PubChem CID135037064
Molecular FormulaC5H7BO3
Molecular Weight125.92 g/mol
Exact Mass126.05
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@@H]2O[C@@H]21
InChIInChI=1S/C5H7BO3/c6-5-4-3(9-4)2(1-7)8-5/h2-5,7H,1H2/t2-,3+,4+,5-/m1/s1
InChIKeyATGQVKVWWUJHIS-MGCNEYSASA-N
XLogP-1.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.92
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 135037064 with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-ol
CID 141076482
CID 140772721
CID 140772721
ethane;2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 143692870
[(1S,2S,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 98058853
[(1R,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 11147798
CID 161312529
CID 161312529
CID 147807924
CID 147807924
[(1S,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 124541021
CID 90129061
CID 90129061
CID 21040981
CID 21040981
(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 102017861
CID 23401540
CID 23401540

Frequently Asked Questions

What is the IUPAC name of CID 135037064?
The IUPAC name of CID 135037064 (CID 135037064) is not available.
What is the SMILES notation for CID 135037064?
The canonical SMILES for CID 135037064 is [B][C@@H]1O[C@H](CO)[C@@H]2O[C@@H]21.
What is the InChIKey of CID 135037064?
The InChIKey is ATGQVKVWWUJHIS-MGCNEYSASA-N. The full InChI is InChI=1S/C5H7BO3/c6-5-4-3(9-4)2(1-7)8-5/h2-5,7H,1H2/t2-,3+,4+,5-/m1/s1.
What are the key properties of CID 135037064?
CID 135037064 has a molecular weight of 125.92 g/mol, XLogP of -1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135037064 is sourced from PubChem (CID 135037064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).