2-(azepan-1-yl)-5-hydroxybenzoic acid

C13H17NO3 — CID 12784733

IUPAC2-(azepan-1-yl)-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1CCCCCC1
InChIInChI=1S/C13H17NO3/c15-10-5-6-12(11(9-10)13(16)17)14-7-3-1-2-4-8-14/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyXCVVJJCXGYGILD-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.47
Rot. Bonds2

About 2-(azepan-1-yl)-5-hydroxybenzoic acid

2-(azepan-1-yl)-5-hydroxybenzoic acid (PubChem CID 12784733) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-hydroxybenzoic acid
PubChem CID12784733
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(azepan-1-yl)-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1CCCCCC1
InChIInChI=1S/C13H17NO3/c15-10-5-6-12(11(9-10)13(16)17)14-7-3-1-2-4-8-14/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyXCVVJJCXGYGILD-UHFFFAOYSA-N
XLogP2.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-hydroxybenzoic acid?
The IUPAC name of 2-(azepan-1-yl)-5-hydroxybenzoic acid (CID 12784733) is 2-(azepan-1-yl)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-5-hydroxybenzoic acid?
The canonical SMILES for 2-(azepan-1-yl)-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-hydroxybenzoic acid?
The InChIKey is XCVVJJCXGYGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-10-5-6-12(11(9-10)13(16)17)14-7-3-1-2-4-8-14/h5-6,9,15H,1-4,7-8H2,(H,16,17).
What are the key properties of 2-(azepan-1-yl)-5-hydroxybenzoic acid?
2-(azepan-1-yl)-5-hydroxybenzoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-hydroxybenzoic acid is sourced from PubChem (CID 12784733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).