Molecule

ID:428

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈ClN₅
Molecular Mass
351.83272
Exact Mass
351.12507328
Charge
0
InChI
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
InChIKey
GJSLOMWRLALDCT-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl)C
Isomeric Smiles
Clc1cc2c(n3c(nnc3CN=C2c2ccccc2)CN(C)C)cc1
Calculated Properties
JChem
Acid pKa
18.384146
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.3425525
LogD (pH = 7.4)
1.3221885
Log P
2.2407
Molar Refractivity
112.308
Polarizability
38.688606
Polar Surface Area
46.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.57
LOG S
-3.72
Solubility (Water)
6.72e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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