Molecule

ID:45902

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H15N3O.ClH/c15-11(9-2-1-5-13-8-9)14-10-3-6-12-7-4-10;/h1-2,5,8,10,12H,3-4,6-7H2,(H,14,15);1H
InChIKey
RQJVMGSSUPEQAD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)NC1CCNCC1.Cl
Isomeric Smiles
C(=O)(c1cnccc1)NC1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
13.9475355
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7516413
LogD (pH = 7.4)
-3.062298
Log P
-0.52635205
Molar Refractivity
58.0326
Polarizability
22.268929
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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