Molecule

ID:27327

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₅O
Molecular Mass
295.76792
Exact Mass
295.1199879
Charge
0
InChI
InChI=1S/C13H18ClN5O/c14-11-16-7-19(18-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(20)17-15/h7-9H,1-6,15H2,(H,17,20)
InChIKey
LYIUVLMHHXZHBQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C12CC3CC(C1)CC(C2)(C3)n1cnc(n1)Cl
Isomeric Smiles
C12(n3nc(nc3)Cl)CC3(C(=O)NN)CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
11.72015
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1003863
LogD (pH = 7.4)
1.1028141
Log P
1.1028644
Molar Refractivity
87.7495
Polarizability
29.04957
Polar Surface Area
85.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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