Molecule

ID:5364

General Information
Structure
Molecular Formula
C₁₈H₁₄FN₃O
Molecular Mass
307.3216632
Exact Mass
307.1120903
Charge
0
InChI
InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
InChIKey
XJJYJNMNYDNXNO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1c1nccc(c1)c1cc2c([nH]1)CCNC2=O
Isomeric Smiles
N1CCc2c(cc(c3cc(c4ccccc4F)ncc3)[nH]2)C1=O
Calculated Properties
JChem
Acid pKa
11.95137
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3792186
LogD (pH = 7.4)
2.3838954
Log P
2.3839662
Molar Refractivity
85.9268
Polarizability
34.479126
Polar Surface Area
57.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-3.98
Solubility (Water)
3.24e-02 g/l
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
References
Bioactivity
Navigation