Molecule

ID:39786

General Information
Structure
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c18-14(19)12-10-15-17(11-6-2-1-3-7-11)13(12)16-8-4-5-9-16/h1-10H,(H,18,19)
InChIKey
UOWVLCHBFVAAQI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1n1cccc1)c1ccccc1
Isomeric Smiles
c1(c(cnn1c1ccccc1)C(=O)O)n1cccc1
Calculated Properties
JChem
Acid pKa
3.4371083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12691754
LogD (pH = 7.4)
-1.5383062
Log P
1.7805178
Molar Refractivity
80.6816
Polarizability
27.040648
Polar Surface Area
60.05
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