Molecule

ID:95996

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₄N₅O
Molecular Mass
329.2529528
Exact Mass
329.08997288
Charge
0
InChI
InChI=1S/C13H11F4N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKey
BYDUZBZDQCXLQL-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C(\C(=O)C(F)(F)F)/c1nnnn1c1ccc(cc1)F)C
Isomeric Smiles
n1(c2ccc(cc2)F)c(nnn1)/C(=C/N(C)C)/C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.8017783
LogD (pH = 7.4)
2.8086076
Log P
2.8086953
Molar Refractivity
76.6378
Polarizability
26.945988
Polar Surface Area
63.91
Rotatable Bonds
5
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