CID 58649520

C8H11BN2O3 — CID 58649520

IUPAC—
SMILES[B]C(=O)N[C@@H](CC)C(O)c1ncco1
InChIInChI=1S/C8H11BN2O3/c1-2-5(11-8(9)13)6(12)7-10-3-4-14-7/h3-6,12H,2H2,1H3,(H,11,13)/t5-,6?/m0/s1
InChIKeyVQORYRCZTHYFEA-ZBHICJROSA-N
MW194.00 g/mol
LogP0.36
Rot. Bonds4

About CID 58649520

CID 58649520 (PubChem CID 58649520) has the molecular formula C8H11BN2O3 and a molecular weight of 194.00 g/mol.

Molecular Properties

Compound NameCID 58649520
PubChem CID58649520
Molecular FormulaC8H11BN2O3
Molecular Weight194.00 g/mol
Exact Mass194.09
IUPAC Name—
SMILES[B]C(=O)N[C@@H](CC)C(O)c1ncco1
InChIInChI=1S/C8H11BN2O3/c1-2-5(11-8(9)13)6(12)7-10-3-4-14-7/h3-6,12H,2H2,1H3,(H,11,13)/t5-,6?/m0/s1
InChIKeyVQORYRCZTHYFEA-ZBHICJROSA-N
XLogP0.36
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 50.36
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 58649520?
The IUPAC name of CID 58649520 (CID 58649520) is not available.
What is the SMILES notation for CID 58649520?
The canonical SMILES for CID 58649520 is [B]C(=O)N[C@@H](CC)C(O)c1ncco1.
What is the InChIKey of CID 58649520?
The InChIKey is VQORYRCZTHYFEA-ZBHICJROSA-N. The full InChI is InChI=1S/C8H11BN2O3/c1-2-5(11-8(9)13)6(12)7-10-3-4-14-7/h3-6,12H,2H2,1H3,(H,11,13)/t5-,6?/m0/s1.
What are the key properties of CID 58649520?
CID 58649520 has a molecular weight of 194.00 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58649520 is sourced from PubChem (CID 58649520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).