Molecule

ID:62655

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₃
Molecular Mass
257.2845
Exact Mass
257.10519335
Charge
0
InChI
InChI=1S/C15H15NO3/c1-2-4-11-6-8-12(9-7-11)19-14-13(15(17)18)5-3-10-16-14/h3,5-10H,2,4H2,1H3,(H,17,18)
InChIKey
DPQXGFHFZQUMTA-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)Oc1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)Oc1ccc(cc1)CCC
Calculated Properties
JChem
Acid pKa
4.4191055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7962458
LogD (pH = 7.4)
1.0370775
Log P
3.9104598
Molar Refractivity
71.9548
Polarizability
27.535194
Polar Surface Area
59.42
Rotatable Bonds
5
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