Molecule

ID:101055

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)
InChIKey
NIDNOXCRFUCAKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C=CC(C1C(=O)O)C2
Isomeric Smiles
C12C(C(C(C=C1)C2)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7430499
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5165888
LogD (pH = 7.4)
-4.4849815
Log P
0.41672298
Molar Refractivity
43.8964
Polarizability
16.756788
Polar Surface Area
74.6
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