Molecule

ID:100297

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClF₂N₅O₃
Molecular Mass
423.8011464
Exact Mass
423.09097352
Charge
0
InChI
InChI=1S/C18H16ClF2N5O3/c1-28-13-6-2-11(3-7-13)10-26-16(22)15(24-25-26)17(27)23-12-4-8-14(9-5-12)29-18(19,20)21/h2-9H,10,22H2,1H3,(H,23,27)
InChIKey
XZAUSCSKEWIIBM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1nnc(c1N)C(=O)Nc1ccc(cc1)OC(Cl)(F)F
Isomeric Smiles
n1nc(c(n1Cc1ccc(cc1)OC)N)C(=O)Nc1ccc(cc1)OC(Cl)(F)F
Calculated Properties
JChem
Acid pKa
10.236215
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.6938233
LogD (pH = 7.4)
4.6932316
Log P
4.693833
Molar Refractivity
106.5797
Polarizability
37.924206
Polar Surface Area
104.29
Rotatable Bonds
7
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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