CID 89410929

C13H19B2N3O4 — CID 89410929

IUPAC—
SMILES[B][C@H]1CC(c2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C13H19B2N3O4/c1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,7,9-13H,3-4,6H2,1-2H3/t7?,9?,10-,11-,12-,13+/m1/s1
InChIKeyVRJCUTSMBZJSQE-GALCPSQPSA-N
MW302.94 g/mol
LogP-0.28
Rot. Bonds5

About CID 89410929

CID 89410929 (PubChem CID 89410929) has the molecular formula C13H19B2N3O4 and a molecular weight of 302.94 g/mol.

Molecular Properties

Compound NameCID 89410929
PubChem CID89410929
Molecular FormulaC13H19B2N3O4
Molecular Weight302.94 g/mol
Exact Mass303.16
IUPAC Name—
SMILES[B][C@H]1CC(c2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C13H19B2N3O4/c1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,7,9-13H,3-4,6H2,1-2H3/t7?,9?,10-,11-,12-,13+/m1/s1
InChIKeyVRJCUTSMBZJSQE-GALCPSQPSA-N
XLogP-0.28
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.94
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 89410929?
The IUPAC name of CID 89410929 (CID 89410929) is not available.
What is the SMILES notation for CID 89410929?
The canonical SMILES for CID 89410929 is [B][C@H]1CC(c2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.
What is the InChIKey of CID 89410929?
The InChIKey is VRJCUTSMBZJSQE-GALCPSQPSA-N. The full InChI is InChI=1S/C13H19B2N3O4/c1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,7,9-13H,3-4,6H2,1-2H3/t7?,9?,10-,11-,12-,13+/m1/s1.
What are the key properties of CID 89410929?
CID 89410929 has a molecular weight of 302.94 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410929 is sourced from PubChem (CID 89410929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).