Molecule

ID:5533

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₄
Molecular Mass
324.80738
Exact Mass
324.11417424
Charge
0
InChI
InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)
InChIKey
HIUOABSWQSUEGK-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1
Isomeric Smiles
n1ccccc1c1nc(NCCc2ccccc2)c(c(n1)C)Cl
Calculated Properties
JChem
Acid pKa
17.938032
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.482618
LogD (pH = 7.4)
4.4992366
Log P
4.4994526
Molar Refractivity
104.8757
Polarizability
35.9258
Polar Surface Area
50.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.46
LOG S
-4.59
Solubility (Water)
8.31e-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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