Molecule
ID:121188
General Information
Molecular Formula
C₁₃H₁₈ClN₃
Molecular Mass
251.75512
Exact Mass
251.11892527
Charge
0
InChI
InChI=1S/C13H18ClN3/c1-17-12-7-6-10(14)9-11(12)16-13(17)5-3-2-4-8-15/h6-7,9H,2-5,8,15H2,1H3
InChIKey
HYTPJUKNVMEZON-UHFFFAOYSA-N
Canonic Smiles
NCCCCCc1nc2c(n1C)ccc(c2)Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)Cl)C)CCCCCN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7856082
LogD (pH = 7.4)
0.085699245
Log P
2.700971
Molar Refractivity
71.1268
Polarizability
28.936474
Polar Surface Area
43.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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