CID 158562897

H2BCaN — CID 158562897

IUPAC—
SMILES[B]N.[Ca]
InChIInChI=1S/BH2N.Ca/c1-2;/h2H2;
InChIKeyXJUCQASLROVMNP-UHFFFAOYSA-N
MW66.91 g/mol
LogP-1.35
Rot. Bonds

About CID 158562897

CID 158562897 (PubChem CID 158562897) has the molecular formula H2BCaN and a molecular weight of 66.91 g/mol.

Molecular Properties

Compound NameCID 158562897
PubChem CID158562897
Molecular FormulaH2BCaN
Molecular Weight66.91 g/mol
Exact Mass66.99
IUPAC Name—
SMILES[B]N.[Ca]
InChIInChI=1S/BH2N.Ca/c1-2;/h2H2;
InChIKeyXJUCQASLROVMNP-UHFFFAOYSA-N
XLogP-1.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms3
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50066.91
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 158562897?
The IUPAC name of CID 158562897 (CID 158562897) is not available.
What is the SMILES notation for CID 158562897?
The canonical SMILES for CID 158562897 is [B]N.[Ca].
What is the InChIKey of CID 158562897?
The InChIKey is XJUCQASLROVMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/BH2N.Ca/c1-2;/h2H2;.
What are the key properties of CID 158562897?
CID 158562897 has a molecular weight of 66.91 g/mol, XLogP of -1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158562897 is sourced from PubChem (CID 158562897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).