Molecule

ID:16588

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
InChIKey
QMNYVASLMSOSFP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1Cc2c(C1=O)cccc2
Isomeric Smiles
C1(=O)N(Cc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9954562
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7763883
LogD (pH = 7.4)
-2.424212
Log P
0.73746157
Molar Refractivity
54.2684
Polarizability
20.345951
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