Molecule

ID:115465

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₄O₃
Molecular Mass
302.2605432
Exact Mass
302.08151845
Charge
0
InChI
InChI=1S/C14H11FN4O3/c15-9-1-3-10(4-2-9)19-13-11(7-17-19)14(22)18(8-16-13)6-5-12(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKey
JCTBTCMONLNRKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cnc2c(c1=O)cnn2c1ccc(cc1)F
Isomeric Smiles
c12c(c(=O)n(cn2)CCC(=O)O)cnn1c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.3473005
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1566638
LogD (pH = 7.4)
-2.4344218
Log P
0.9812254
Molar Refractivity
76.4115
Polarizability
27.904802
Polar Surface Area
87.79
Rotatable Bonds
4
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