Molecule

ID:62752

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉F₆N₃O₅
Molecular Mass
447.3295792
Exact Mass
447.12289004
Charge
0
InChI
InChI=1S/C12H17N3O.2C2HF3O2/c13-11(16)12(6-8-15-12)5-1-3-10-4-2-7-14-9-10;2*3-2(4,5)1(6)7/h2,4,7,9,15H,1,3,5-6,8H2,(H2,13,16);2*(H,6,7)
InChIKey
JEJKBRPJFDUJKN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCCc2cccnc2)CCN1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
Isomeric Smiles
C1(C(=O)N)(NCC1)CCCc1cnccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.882562
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0926719
LogD (pH = 7.4)
-1.6101882
Log P
0.33911046
Molar Refractivity
61.6193
Polarizability
24.247995
Polar Surface Area
68.01
Rotatable Bonds
7
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