Molecule

ID:25150

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃
Molecular Mass
223.70196
Exact Mass
223.08762514
Charge
0
InChI
InChI=1S/C11H14ClN3/c1-2-13-6-5-11-14-9-4-3-8(12)7-10(9)15-11/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKey
RZNPJNLGONWEDQ-UHFFFAOYSA-N
Canonic Smiles
CCNCCc1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)Cl)CCNCC
Calculated Properties
JChem
Acid pKa
12.338152
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3453858
LogD (pH = 7.4)
-0.2487634
Log P
2.0888846
Molar Refractivity
61.7963
Polarizability
25.328878
Polar Surface Area
40.71
Rotatable Bonds
4
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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