Molecule

ID:96389

General Information
Structure
MolImage
Molecular Formula
C₁₈H₇F₁₀NO₂
Molecular Mass
459.237712
Exact Mass
459.03171067
Charge
0
InChI
InChI=1S/C18H7F10NO2/c1-5-9(10-11(19)12(20)13(21)14(22)15(10)31-5)16(30)29-8-3-6(17(23,24)25)2-7(4-8)18(26,27)28/h2-4H,1H3,(H,29,30)
InChIKey
VNOWLCYGAYWKHH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)oc2c1c(F)c(F)c(c2F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
o1c(c(c2c1c(c(c(c2F)F)F)F)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
9.791837
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.750299
LogD (pH = 7.4)
5.7486496
Log P
5.75032
Molar Refractivity
88.3953
Polarizability
31.103825
Polar Surface Area
42.24
Rotatable Bonds
4
Lipinski's Rule of Five
false
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