Molecule

ID:62794

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H15N3O.ClH/c1-12-11(15)10-5-2-4-9(14-10)8-6-3-7-13-8;/h2,4-5,8,13H,3,6-7H2,1H3,(H,12,15);1H
InChIKey
QSJDHIDSBJGLME-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cccc(n1)C1CCCN1.Cl
Isomeric Smiles
n1c(C(=O)NC)cccc1C1CCCN1.Cl
Calculated Properties
JChem
Acid pKa
14.396031
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5780535
LogD (pH = 7.4)
-1.1280172
Log P
0.47331455
Molar Refractivity
57.5163
Polarizability
22.269913
Polar Surface Area
54.02
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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