Molecule

ID:60841

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₃
Molecular Mass
250.2257432
Exact Mass
250.07537044
Charge
0
InChI
InChI=1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,18H,6H2,1H3,(H,16,17)
InChIKey
VBUUSHQDCJHJGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1O)c1ccc(cc1)F
Isomeric Smiles
n1(c(c(c(n1)C)CC(=O)O)O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.7535472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.075761825
LogD (pH = 7.4)
-2.3925393
Log P
1.5435896
Molar Refractivity
61.7694
Polarizability
23.706408
Polar Surface Area
75.35
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