Molecule

ID:41837

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₄
Molecular Mass
262.738
Exact Mass
262.09852418
Charge
0
InChI
InChI=1S/C13H15ClN4/c14-11-1-3-12(4-2-11)17-7-9-18(10-8-17)13(16)5-6-15/h1-4,16H,5,7-10H2
InChIKey
YREACUAGJWYCJJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=N)N1CCN(CC1)c1ccc(cc1)Cl
Isomeric Smiles
N1(C(=N)CC#N)CCN(c2ccc(cc2)Cl)CC1
Calculated Properties
JChem
Acid pKa
11.870697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5122254
LogD (pH = 7.4)
0.29282922
Log P
1.871587
Molar Refractivity
83.8061
Polarizability
27.199318
Polar Surface Area
54.12
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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