CID 58757328

C9H18BNO3 — CID 58757328

IUPAC—
SMILES[2H]OC[C@@H]1[C@@H](OC)[C@H](O[B])[C@@H](C)CN1C
InChIInChI=1S/C9H18BNO3/c1-6-4-11(2)7(5-12)9(13-3)8(6)14-10/h6-9,12H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1/i12D
InChIKeyIITOEWXCBDXJJP-WZFXDLQZSA-N
MW200.07 g/mol
LogP-0.59
Rot. Bonds4

About CID 58757328

CID 58757328 (PubChem CID 58757328) has the molecular formula C9H18BNO3 and a molecular weight of 200.07 g/mol.

Molecular Properties

Compound NameCID 58757328
PubChem CID58757328
Molecular FormulaC9H18BNO3
Molecular Weight200.07 g/mol
Exact Mass200.14
IUPAC Name—
SMILES[2H]OC[C@@H]1[C@@H](OC)[C@H](O[B])[C@@H](C)CN1C
InChIInChI=1S/C9H18BNO3/c1-6-4-11(2)7(5-12)9(13-3)8(6)14-10/h6-9,12H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1/i12D
InChIKeyIITOEWXCBDXJJP-WZFXDLQZSA-N
XLogP-0.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
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 58757328?
The IUPAC name of CID 58757328 (CID 58757328) is not available.
What is the SMILES notation for CID 58757328?
The canonical SMILES for CID 58757328 is [2H]OC[C@@H]1[C@@H](OC)[C@H](O[B])[C@@H](C)CN1C.
What is the InChIKey of CID 58757328?
The InChIKey is IITOEWXCBDXJJP-WZFXDLQZSA-N. The full InChI is InChI=1S/C9H18BNO3/c1-6-4-11(2)7(5-12)9(13-3)8(6)14-10/h6-9,12H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1/i12D.
What are the key properties of CID 58757328?
CID 58757328 has a molecular weight of 200.07 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58757328 is sourced from PubChem (CID 58757328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).