Molecule

ID:5633

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃ClN₆O
Molecular Mass
398.88922
Exact Mass
398.16218707
Charge
0
InChI
InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKey
ARMFMDYRYOKSOW-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl
Isomeric Smiles
CCNC(=O)N1CCC(CC1)Nc1nc(c(cn1)Cl)c1c2ccccc2[nH]c1
Calculated Properties
JChem
Acid pKa
14.160923
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.4371896
LogD (pH = 7.4)
2.4378128
Log P
2.437821
Molar Refractivity
111.5619
Polarizability
44.07644
Polar Surface Area
85.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.83
LOG S
-4.33
Solubility (Water)
1.85e-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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