Metabolite 4-Acetaminobenzoic acid

Name

4-Acetaminobenzoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 179.1727
Monoisotopic: 179.058243159

Chemical Formula

C₉H₉NO₃

InChI Key

QCXJEYYXVJIFCE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

IUPAC Name

4-acetamidobenzoic acid

SMILES

CC(=O)NC1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-445c0565a0278a703551
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-017i-0900000000-3386f0f7ec55116283fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-16119be871a66ddc4945
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-f1c0a8e2224a5140869a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-4900000000-9d9cc9f0bee0d9546e24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-799c7dcd0486e21ae6e6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008i-0900000000-f84fa329122c43f071bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00o0-0900000000-3944a9f36e605fe9a729
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l6-6900000000-69f4bee0ebcf429b40ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-e5785383bec734aad73a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03k9-9800000000-9487958e5bf992458196
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9700000000-d24767ab9bfb31b3c525
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.3396551	predicted	DarkChem Lite v0.1.0
[M-H]-	145.4743551	predicted	DarkChem Lite v0.1.0
[M-H]-	134.26854	predicted	DeepCCS 1.0 (2019)
[M-H]-	145.3396551	predicted	DarkChem Lite v0.1.0
[M-H]-	145.4743551	predicted	DarkChem Lite v0.1.0
[M-H]-	134.26854	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.6147551	predicted	DarkChem Lite v0.1.0
[M+H]+	146.4395551	predicted	DarkChem Lite v0.1.0
[M+H]+	137.93697	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.6147551	predicted	DarkChem Lite v0.1.0
[M+H]+	146.4395551	predicted	DarkChem Lite v0.1.0
[M+H]+	137.93697	predicted	DeepCCS 1.0 (2019)
[M+Na]+	145.8921551	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.9005551	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.26138	predicted	DeepCCS 1.0 (2019)
[M+Na]+	145.8921551	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.9005551	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.26138	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 18177
BindingDB: 239165
ChEBI: 46171
ChEMBL: CHEMBL112687
ZINC: ZINC000000000226
PDBe Ligand: TYZ

Predicted Properties

Property	Value	Source
logP	0.87	Chemaxon
pKa (Strongest Acidic)	4.16	Chemaxon
pKa (Strongest Basic)	-4.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	66.4 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	48.18 m³·mol^-1	Chemaxon
Polarizability	17.81 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 4-Acetaminobenzoic acid

Structure for 4-Acetaminobenzoic acid

Collision Cross Sections (CCS)