Molecule

ID:55397

General Information
Structure
Molecular Formula
C₁₃H₁₇ClN₄
Molecular Mass
264.75388
Exact Mass
264.11417424
Charge
0
InChI
InChI=1S/C13H16N4.ClH/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2,(H,15,16,17);1H
InChIKey
XEWVGXTWOSQZES-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1[nH]nc(n1)c1ccccc1.Cl
Isomeric Smiles
C1NCCC(C1)c1nc(n[nH]1)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
11.918701
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1197916
LogD (pH = 7.4)
-0.30062747
Log P
2.1289067
Molar Refractivity
79.2029
Polarizability
26.465412
Polar Surface Area
53.6
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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