Molecule

ID:2837

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀FN₅O₂
Molecular Mass
369.3928032
Exact Mass
369.16010313
Charge
0
InChI
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKey
RMOYVWKKOKERSW-UHFFFAOYSA-N
Canonic Smiles
C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
Isomeric Smiles
C#CCCCn1c2nc(nc(c2nc1Cc1c(OC)ccc(c1)OC)N)F
Calculated Properties
JChem
Acid pKa
17.673315
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.8101585
LogD (pH = 7.4)
2.9154608
Log P
2.9169993
Molar Refractivity
101.3848
Polarizability
37.451775
Polar Surface Area
88.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-4.13
Solubility (Water)
2.74e-02 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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