Molecule

ID:62360

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃N₅
Molecular Mass
285.2682696
Exact Mass
285.12013013
Charge
0
InChI
InChI=1S/C12H14F3N5/c13-12(14,15)6-5-8(7-3-1-2-4-17-7)18-11-9(6)10(16)19-20-11/h5,7,17H,1-4H2,(H3,16,18,19,20)
InChIKey
ROHRMNCLHXDFRP-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1c(cc(n2)C1CCCCN1)C(F)(F)F
Isomeric Smiles
c12c(nc(cc1C(F)(F)F)C1NCCCC1)[nH]nc2N
Calculated Properties
JChem
Acid pKa
13.504383
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.0359372
LogD (pH = 7.4)
0.62778586
Log P
1.7916205
Molar Refractivity
69.4695
Polarizability
25.347733
Polar Surface Area
79.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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