Molecule

ID:124319

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c15-11(16)6-9-12-10(14-13-9)7-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,12,13,14)
InChIKey
RKDURUPUGVBJDS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1[nH]nc(n1)COc1ccccc1
Isomeric Smiles
n1c([nH]nc1COc1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2956474
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.5133229
LogD (pH = 7.4)
-1.8396009
Log P
1.6806879
Molar Refractivity
60.2908
Polarizability
22.623913
Polar Surface Area
88.1
Rotatable Bonds
5
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