Molecule

ID:33548

General Information
Structure
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-2-5-7-4(3-10-5)6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKey
OFMZDYDHETWLMA-UHFFFAOYSA-N
Canonic Smiles
CCc1occ(n1)C(=O)O
Isomeric Smiles
c1(nc(oc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.934578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7902379
LogD (pH = 7.4)
-2.4132261
Log P
0.782171
Molar Refractivity
32.7192
Polarizability
12.396674
Polar Surface Area
63.33
Rotatable Bonds
2
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