Molecule

ID:128103

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FN₅O₂
Molecular Mass
253.2329832
Exact Mass
253.09750287
Charge
0
InChI
InChI=1S/C10H12FN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6-,10+/m0/s1
InChIKey
KBEMFSMODRNJHE-JFWOZONXSA-N
Canonic Smiles
OC[C@@H]1C[C@@H]([C@@H](O1)n1cnc2c1ncnc2N)F
Isomeric Smiles
F[C@H]1C[C@H](O[C@H]1n1cnc2c(ncnc12)N)CO
Calculated Properties
JChem
Acid pKa
14.667323
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.6245254
LogD (pH = 7.4)
-0.5112362
Log P
-0.5095774
Molar Refractivity
60.4064
Polarizability
22.98853
Polar Surface Area
99.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
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