Molecule

ID:130913

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃N₃O₅
Molecular Mass
337.2518696
Exact Mass
337.08855522
Charge
0
InChI
InChI=1S/C10H13N3O3.C2HF3O2/c11-6-9(14)12-13-10(15)16-7-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5H,6-7,11H2,(H,12,14)(H,13,15);(H,6,7)
InChIKey
ZYWUIPUGRJNRCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.NCC(=O)NNC(=O)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)NNC(=O)CN.C(=O)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
10.0712185
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.3414447
LogD (pH = 7.4)
-0.6780018
Log P
-0.20010328
Molar Refractivity
56.9277
Polarizability
22.367304
Polar Surface Area
93.45
Rotatable Bonds
6
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