azepane-2,3,4-triol

C6H13NO3 — CID 18417369

IUPACazepane-2,3,4-triol
SMILESOC1CCCNC(O)C1O
InChIInChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5(4)9/h4-10H,1-3H2
InChIKeyPSGFKSNFPJOSDR-UHFFFAOYSA-N
MW147.17 g/mol
LogP-1.59
Rot. Bonds

About azepane-2,3,4-triol

azepane-2,3,4-triol (PubChem CID 18417369) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is azepane-2,3,4-triol.

Molecular Properties

Compound Nameazepane-2,3,4-triol
PubChem CID18417369
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Nameazepane-2,3,4-triol
SMILESOC1CCCNC(O)C1O
InChIInChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5(4)9/h4-10H,1-3H2
InChIKeyPSGFKSNFPJOSDR-UHFFFAOYSA-N
XLogP-1.59
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepane-2,3,4-triol?
The IUPAC name of azepane-2,3,4-triol (CID 18417369) is azepane-2,3,4-triol.
What is the SMILES notation for azepane-2,3,4-triol?
The canonical SMILES for azepane-2,3,4-triol is OC1CCCNC(O)C1O.
What is the InChIKey of azepane-2,3,4-triol?
The InChIKey is PSGFKSNFPJOSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5(4)9/h4-10H,1-3H2.
What are the key properties of azepane-2,3,4-triol?
azepane-2,3,4-triol has a molecular weight of 147.17 g/mol, XLogP of -1.59, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-2,3,4-triol is sourced from PubChem (CID 18417369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).