Molecule

ID:76392

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₆
Molecular Mass
257.2399
Exact Mass
257.08993721
Charge
0
InChI
InChI=1S/C9H13NO2.C2H2O4/c1-12-9-5-3-2-4-7(9)8(11)6-10;3-1(4)2(5)6/h2-5,8,11H,6,10H2,1H3;(H,3,4)(H,5,6)
InChIKey
BQKUTBDFHBVVJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCC(c1ccccc1OC)O
Isomeric Smiles
O=C(O)C(=O)O.NCC(c1c(cccc1)OC)O
Calculated Properties
JChem
Acid pKa
13.885655
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6093473
LogD (pH = 7.4)
-1.3409587
Log P
0.31100804
Molar Refractivity
46.9571
Polarizability
18.666475
Polar Surface Area
55.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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