Molecule

ID:96725

General Information
Structure
MolImage
Molecular Formula
C₄H₆F₆N₄O₂
Molecular Mass
256.1064592
Exact Mass
256.03949477
Charge
0
InChI
InChI=1S/C4H2F6N2O2.H4N2/c5-3(6,7)1(13)11-12-2(14)4(8,9)10;1-2/h(H,11,13)(H,12,14);1-2H2
InChIKey
PMVIDYMSSRPNPB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)N/N=C(/C(F)(F)F)\[O-].N[NH3+]
Isomeric Smiles
N(=C(\C(F)(F)F)/[O-])/NC(=O)C(F)(F)F.[NH3+]N
Calculated Properties
JChem
Acid pKa
-2.598805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0649328
LogD (pH = 7.4)
-2.064963
Log P
1.4645237
Molar Refractivity
40.4242
Polarizability
10.667472
Polar Surface Area
64.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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