Molecule

ID:73552

General Information
Structure
Molecular Formula
C₁₅H₁₈Cl₂N₄O
Molecular Mass
341.23562
Exact Mass
340.08576658
Charge
0
InChI
InChI=1S/C15H18Cl2N4O/c1-15(2,3)13-7-12(14(22)19-18)21(20-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8,18H2,1-3H3,(H,19,22)
InChIKey
QZTPHSIBWMQJLD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nn1Cc1ccc(cc1Cl)Cl)C(C)(C)C
Isomeric Smiles
n1c(C(C)(C)C)cc(n1Cc1ccc(cc1Cl)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.826497
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7378547
LogD (pH = 7.4)
3.7387295
Log P
3.7387407
Molar Refractivity
100.9175
Polarizability
33.831913
Polar Surface Area
72.94
Rotatable Bonds
4
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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