Molecule

ID:36931

General Information
Structure
Molecular Formula
C₁₃H₁₄ClN₃O
Molecular Mass
263.72276
Exact Mass
263.08253976
Charge
0
InChI
InChI=1S/C13H14ClN3O/c14-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2
InChIKey
GSOOXTCVCNTQEJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)N1CCN(CC1)c1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)N1CCN(C(=O)CC#N)CC1)Cl
Calculated Properties
JChem
Acid pKa
12.433353
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7088522
LogD (pH = 7.4)
1.7095131
Log P
1.7095256
Molar Refractivity
70.9361
Polarizability
26.563778
Polar Surface Area
47.34
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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