Molecule

ID:55424

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃
Molecular Mass
251.75512
Exact Mass
251.11892527
Charge
0
InChI
InChI=1S/C13H17N3.ClH/c1-9-6-4-5-7-13(9)16-11(3)12(8-15-16)10(2)14;/h4-8,10H,14H2,1-3H3;1H
InChIKey
CHOHGYNHUDTKEU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1n1ncc(c1C)C(N)C.Cl
Isomeric Smiles
n1(c(c(cn1)C(N)C)C)c1ccccc1C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6501711
LogD (pH = 7.4)
0.44022432
Log P
2.3143904
Molar Refractivity
67.5028
Polarizability
26.183172
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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