Molecule

ID:3235

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂N₇O₂
Molecular Mass
430.24752
Exact Mass
429.05077805
Charge
0
InChI
InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
InChIKey
JMQTXEWNXSPEKX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc(nc3O)N)cc(c1)Cl
Isomeric Smiles
Nc1nc(O)c2nn(nc2n1)c1cccc(c1)C(=O)NCc1cc(Cl)cc(Cl)c1
Calculated Properties
JChem
Acid pKa
11.293022
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.357999
LogD (pH = 7.4)
3.357947
Log P
3.358
Molar Refractivity
122.749
Polarizability
41.427437
Polar Surface Area
131.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.04
LOG S
-4.36
Solubility (Water)
1.90e-02 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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