Molecule

ID:4674

General Information
Structure
Molecular Formula
C₁₆H₁₃F₃N₄
Molecular Mass
318.2964296
Exact Mass
318.1092311
Charge
0
InChI
InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1
InChIKey
SOSYXEPELJIJHZ-RNCFNFMXSA-N
Canonic Smiles
N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccnc1
Isomeric Smiles
Fc1c(F)cc(c(c1)[C@@H]1[C@@H](N)Cn2c3c(nc2C1)cncc3)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6144531
LogD (pH = 7.4)
-0.48627034
Log P
1.8052412
Molar Refractivity
77.8801
Polarizability
30.321293
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-3.51
Solubility (Water)
9.75e-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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