Molecule

ID:4513

General Information
Structure
Molecular Formula
C₁₅H₁₃ClIN₃O₂
Molecular Mass
429.64009
Exact Mass
428.97410235
Charge
0
InChI
InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
InChIKey
QKGFTDAISIBIBV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O
Isomeric Smiles
c1(c(Cl)cc(cc1)NC(=O)c1cc(C)cc(I)c1O)C(=N)N
Calculated Properties
JChem
Acid pKa
7.2066793
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.9209976
LogD (pH = 7.4)
3.3022084
Log P
3.4850185
Molar Refractivity
108.4534
Polarizability
36.110096
Polar Surface Area
99.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.05
LOG S
-4.83
Solubility (Water)
6.30e-03 g/l
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
References
Bioactivity
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