Molecule

ID:4802

General Information
Structure
Molecular Formula
C₁₃H₁₄FN₅O
Molecular Mass
275.2815632
Exact Mass
275.11823831
Charge
0
InChI
InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
InChIKey
LCBAQTCTQXHTJG-ZETCQYMHSA-N
Canonic Smiles
FCC[C@H]1CNC(=O)c2c1[nH]c(c2)c1ccnc(n1)N
Isomeric Smiles
O=C1NC[C@H](CCF)c2[nH]c(cc12)c1ccnc(n1)N
Calculated Properties
JChem
Acid pKa
10.759637
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.09763336
LogD (pH = 7.4)
0.11595874
Log P
0.11636636
Molar Refractivity
73.2958
Polarizability
27.521364
Polar Surface Area
96.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.5
LOG S
-2.79
Solubility (Water)
4.44e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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