Molecule

ID:33766

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)
InChIKey
KLPASEZGNSBTBD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1C)C
Isomeric Smiles
c1(noc(c1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6987736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.70578635
LogD (pH = 7.4)
-2.2117608
Log P
1.0942072
Molar Refractivity
34.5751
Polarizability
12.332457
Polar Surface Area
63.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation