Molecule

ID:96323

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClF₂N₅
Molecular Mass
325.7442664
Exact Mass
325.09057959
Charge
0
InChI
InChI=1S/C14H14ClF2N5/c1-2-3-9-7-12(15)21-14(19-9)22-13(18)20-11-5-4-8(16)6-10(11)17/h4-7H,2-3H2,1H3,(H3,18,19,20,21,22)
InChIKey
ZRAQHHZQJMGFOB-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(NC(=N)Nc2ccc(cc2F)F)nc(c1)Cl
Isomeric Smiles
n1c(cc(nc1NC(=N)Nc1ccc(cc1F)F)CCC)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.204226
LogD (pH = 7.4)
4.2717595
Log P
4.2726927
Molar Refractivity
95.2534
Polarizability
29.836521
Polar Surface Area
73.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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