CID 140685895

C3H7BKN2O3 — CID 140685895

IUPAC—
SMILESC1=C[NH2+]N=C1.[K+].[O-][B]O.[OH-]
InChIInChI=1S/C3H4N2.BHO2.K.H2O/c1-2-4-5-3-1;2-1-3;;/h1-3H,(H,4,5);2H;;1H2/q;-1;+1;
InChIKeyNEXYYTSBAFXYIA-UHFFFAOYSA-N
MW169.01 g/mol
LogP-6.24
Rot. Bonds

About CID 140685895

CID 140685895 (PubChem CID 140685895) has the molecular formula C3H7BKN2O3 and a molecular weight of 169.01 g/mol.

Molecular Properties

Compound NameCID 140685895
PubChem CID140685895
Molecular FormulaC3H7BKN2O3
Molecular Weight169.01 g/mol
Exact Mass169.02
IUPAC Name—
SMILESC1=C[NH2+]N=C1.[K+].[O-][B]O.[OH-]
InChIInChI=1S/C3H4N2.BHO2.K.H2O/c1-2-4-5-3-1;2-1-3;;/h1-3H,(H,4,5);2H;;1H2/q;-1;+1;
InChIKeyNEXYYTSBAFXYIA-UHFFFAOYSA-N
XLogP-6.24
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 5-6.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze CID 140685895 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 140685895?
The IUPAC name of CID 140685895 (CID 140685895) is not available.
What is the SMILES notation for CID 140685895?
The canonical SMILES for CID 140685895 is C1=C[NH2+]N=C1.[K+].[O-][B]O.[OH-].
What is the InChIKey of CID 140685895?
The InChIKey is NEXYYTSBAFXYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.BHO2.K.H2O/c1-2-4-5-3-1;2-1-3;;/h1-3H,(H,4,5);2H;;1H2/q;-1;+1;.
What are the key properties of CID 140685895?
CID 140685895 has a molecular weight of 169.01 g/mol, XLogP of -6.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140685895 is sourced from PubChem (CID 140685895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).