3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium

C15H17NO4 — CID 139064102

IUPAC3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium
SMILESO=C(O)c1cccc([O-])c1.[NH3+]CCc1ccc(O)cc1
InChIInChI=1S/C8H11NO.C7H6O3/c9-6-5-7-1-3-8(10)4-2-7;8-6-3-1-2-5(4-6)7(9)10/h1-4,10H,5-6,9H2;1-4,8H,(H,9,10)
InChIKeyUOIZGSIJMIUPTH-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.63
Rot. Bonds3

About 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium

3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium (PubChem CID 139064102) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium.

Molecular Properties

Compound Name3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium
PubChem CID139064102
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium
SMILESO=C(O)c1cccc([O-])c1.[NH3+]CCc1ccc(O)cc1
InChIInChI=1S/C8H11NO.C7H6O3/c9-6-5-7-1-3-8(10)4-2-7;8-6-3-1-2-5(4-6)7(9)10/h1-4,10H,5-6,9H2;1-4,8H,(H,9,10)
InChIKeyUOIZGSIJMIUPTH-UHFFFAOYSA-N
XLogP0.63
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium?
The IUPAC name of 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium (CID 139064102) is 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium.
What is the SMILES notation for 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium?
The canonical SMILES for 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium is O=C(O)c1cccc([O-])c1.[NH3+]CCc1ccc(O)cc1.
What is the InChIKey of 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium?
The InChIKey is UOIZGSIJMIUPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C7H6O3/c9-6-5-7-1-3-8(10)4-2-7;8-6-3-1-2-5(4-6)7(9)10/h1-4,10H,5-6,9H2;1-4,8H,(H,9,10).
What are the key properties of 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium?
3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium has a molecular weight of 275.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium is sourced from PubChem (CID 139064102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).