Molecule

ID:20013

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄FNO₂
Molecular Mass
247.2648632
Exact Mass
247.10085691
Charge
0
InChI
InChI=1S/C14H14FNO2/c1-9-3-5-13(14(7-9)17-2)18-12-6-4-10(15)8-11(12)16/h3-8H,16H2,1-2H3
InChIKey
IXJDGGHFCGSGEJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1Oc1ccc(cc1N)F
Isomeric Smiles
O(c1c(cc(cc1)F)N)c1c(cc(cc1)C)OC
Calculated Properties
JChem
Acid pKa
19.087362
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1429343
LogD (pH = 7.4)
3.1430576
Log P
3.143059
Molar Refractivity
68.72
Polarizability
25.73926
Polar Surface Area
44.48
Rotatable Bonds
3
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