Molecule

ID:40421

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-2-5-10-6-3-4-7(8(10)11)9(12)13/h2-4,6H,1,5H2,(H,12,13)
InChIKey
NNKVCVYNECBKPK-UHFFFAOYSA-N
Canonic Smiles
C=CCn1cccc(c1=O)C(=O)O
Isomeric Smiles
c1(c(=O)n(ccc1)CC=C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1277456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82826006
LogD (pH = 7.4)
-2.522262
Log P
0.5590309
Molar Refractivity
48.179
Polarizability
17.615307
Polar Surface Area
57.61
Rotatable Bonds
3
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