Molecule

ID:6313

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅FN₆O₂S
Molecular Mass
398.4141032
Exact Mass
398.09612297
Charge
0
InChI
InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
InChIKey
BKZOQCGDCHOGOQ-MZLJFPOFSA-N
Canonic Smiles
CCc1ccc(o1)/C=C/1\SC(=NC1=O)N[C@H](c1[nH]nnn1)c1ccc(cc1)F
Isomeric Smiles
c1(ccc(o1)/C=C/1\SC(=NC1=O)N[C@@H](c1ccc(cc1)F)c1[nH]nnn1)CC
Calculated Properties
JChem
Acid pKa
3.9374151
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3630143
LogD (pH = 7.4)
1.0543709
Log P
2.6601844
Molar Refractivity
105.8139
Polarizability
38.163227
Polar Surface Area
109.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.56
LOG S
-3.55
Solubility (Water)
1.14e-01 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