sodium;dihydrogen borate;bis(propanedioic acid)

C6H10BNaO11 — CID 160825779

IUPACsodium;dihydrogen borate;bis(propanedioic acid)
SMILESO=C(O)CC(=O)O.O=C(O)CC(=O)O.[Na+].[O-]B(O)O
InChIInChI=1S/2C3H4O4.BH2O3.Na/c2*4-2(5)1-3(6)7;2-1(3)4;/h2*1H2,(H,4,5)(H,6,7);2-3H;/q;;-1;+1
InChIKeyZQLJAPHMUFEILR-UHFFFAOYSA-N
MW291.94 g/mol
LogP-6.59
Rot. Bonds4

About sodium;dihydrogen borate;bis(propanedioic acid)

sodium;dihydrogen borate;bis(propanedioic acid) (PubChem CID 160825779) has the molecular formula C6H10BNaO11 and a molecular weight of 291.94 g/mol. Its IUPAC name is sodium;dihydrogen borate;bis(propanedioic acid).

Molecular Properties

Compound Namesodium;dihydrogen borate;bis(propanedioic acid)
PubChem CID160825779
Molecular FormulaC6H10BNaO11
Molecular Weight291.94 g/mol
Exact Mass292.02
IUPAC Namesodium;dihydrogen borate;bis(propanedioic acid)
SMILESO=C(O)CC(=O)O.O=C(O)CC(=O)O.[Na+].[O-]B(O)O
InChIInChI=1S/2C3H4O4.BH2O3.Na/c2*4-2(5)1-3(6)7;2-1(3)4;/h2*1H2,(H,4,5)(H,6,7);2-3H;/q;;-1;+1
InChIKeyZQLJAPHMUFEILR-UHFFFAOYSA-N
XLogP-6.59
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.94
LogP ≤ 5-6.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;dihydrogen borate;bis(propanedioic acid) 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

propanedioic acid;tungsten
CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
calcium;propanedioic acid;dichloride
CID 172710665
methanol;propanedioic acid
CID 87156965
propanedioic acid;hydrate;dihydrochloride
CID 173455263
ethene;propanedioic acid
CID 159912302
strontium;hydride;propanedioic acid;hydrate
CID 173080551
CID 173076463
CID 173076463
hydroxylamine;propanedioic acid;vanadium
CID 174908586
potassium;sodium;carbonic acid;hydrogen borate
CID 157407126
CID 158744301
CID 158744301

Frequently Asked Questions

What is the IUPAC name of sodium;dihydrogen borate;bis(propanedioic acid)?
The IUPAC name of sodium;dihydrogen borate;bis(propanedioic acid) (CID 160825779) is sodium;dihydrogen borate;bis(propanedioic acid).
What is the SMILES notation for sodium;dihydrogen borate;bis(propanedioic acid)?
The canonical SMILES for sodium;dihydrogen borate;bis(propanedioic acid) is O=C(O)CC(=O)O.O=C(O)CC(=O)O.[Na+].[O-]B(O)O.
What is the InChIKey of sodium;dihydrogen borate;bis(propanedioic acid)?
The InChIKey is ZQLJAPHMUFEILR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4O4.BH2O3.Na/c2*4-2(5)1-3(6)7;2-1(3)4;/h2*1H2,(H,4,5)(H,6,7);2-3H;/q;;-1;+1.
What are the key properties of sodium;dihydrogen borate;bis(propanedioic acid)?
sodium;dihydrogen borate;bis(propanedioic acid) has a molecular weight of 291.94 g/mol, XLogP of -6.59, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dihydrogen borate;bis(propanedioic acid) is sourced from PubChem (CID 160825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).