Molecule

ID:100004

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃Cl₂F₃N₄
Molecular Mass
365.1810296
Exact Mass
364.04693646
Charge
0
InChI
InChI=1S/C14H13Cl2F3N4/c15-9-2-1-3-11(20)12(9)21-4-5-22-13-10(16)6-8(7-23-13)14(17,18)19/h1-3,6-7,21H,4-5,20H2,(H,22,23)
InChIKey
VCRMTOLMXQCUEV-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1NCCNc1c(N)cccc1Cl)C(F)(F)F
Isomeric Smiles
Nc1cccc(c1NCCNc1c(cc(cn1)C(F)(F)F)Cl)Cl
Calculated Properties
JChem
Acid pKa
18.407644
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.3391094
LogD (pH = 7.4)
3.3541267
Log P
3.3543198
Molar Refractivity
88.9749
Polarizability
31.14591
Polar Surface Area
62.97
Rotatable Bonds
6
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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