Molecule
ID:96710
General Information
Molecular Formula
C₁₄H₈Cl₂F₃N₃O
Molecular Mass
362.1340296
Exact Mass
360.99965191
Charge
0
InChI
InChI=1S/C14H8Cl2F3N3O/c15-9-5-10(11(16)21-6-9)13(23)22-12(20)7-1-3-8(4-2-7)14(17,18)19/h1-6H,(H2,20,22,23)
InChIKey
KQHJQBTWWKVBNH-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(=O)NC(=N)c1ccc(cc1)C(F)(F)F)Cl
Isomeric Smiles
N(C(=O)c1cc(cnc1Cl)Cl)C(=N)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.066911
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7641377
LogD (pH = 7.4)
3.7595415
Log P
3.767773
Molar Refractivity
92.3325
Polarizability
29.597387
Polar Surface Area
65.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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