Molecule

ID:6311

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₃N₅
Molecular Mass
361.3642296
Exact Mass
361.15143026
Charge
0
InChI
InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
InChIKey
XYYDXQCAYXOGQT-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F
Isomeric Smiles
C(c1cccc(c1)c1nnc2ccc(NC3CCCCC3)nn12)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.448643
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4615517
LogD (pH = 7.4)
4.4616446
Log P
4.461646
Molar Refractivity
116.5866
Polarizability
34.260914
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.37
LOG S
-4.48
Solubility (Water)
1.19e-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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