Molecule

ID:23280

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉FN₂O₂
Molecular Mass
302.3433632
Exact Mass
302.14305608
Charge
0
InChI
InChI=1S/C17H19FN2O2/c1-3-16(22-13-6-4-5-11(2)9-13)17(21)20-15-10-12(19)7-8-14(15)18/h4-10,16H,3,19H2,1-2H3,(H,20,21)
InChIKey
NJSYQCQFTIKVCT-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(N)ccc1F)Oc1cccc(c1)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)C(Oc1cc(ccc1)C)CC
Calculated Properties
JChem
Acid pKa
11.089591
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6416335
LogD (pH = 7.4)
3.6461997
Log P
3.6463437
Molar Refractivity
85.859
Polarizability
31.729153
Polar Surface Area
64.35
Rotatable Bonds
5
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