Molecule

ID:5757

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃F₃IN₅O
Molecular Mass
475.2069996
Exact Mass
475.01169272
Charge
0
InChI
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKey
FPDWDLAITHFTTP-UHFFFAOYSA-N
Canonic Smiles
NCCNc1nnc(o1)c1ccc(c(c1Nc1ccc(cc1F)I)F)F
Isomeric Smiles
Fc1c(F)c(c(cc1)c1nnc(NCCN)o1)Nc1ccc(I)cc1F
Calculated Properties
JChem
Acid pKa
9.209495
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.14097048
LogD (pH = 7.4)
1.0106387
Log P
2.6995246
Molar Refractivity
112.2
Polarizability
37.297173
Polar Surface Area
89.0
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.81
LOG S
-3.87
Solubility (Water)
6.36e-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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