Molecule

ID:123792

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H16ClN3O/c1-15(2)6-5-14-11(16)9-4-3-8(12)7-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKey
RIXOEKBMZHLIDO-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1ccc(cc1N)Cl)C
Isomeric Smiles
c1(c(cc(cc1)Cl)N)C(=O)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.135537
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3966181
LogD (pH = 7.4)
0.3521212
Log P
1.4913254
Molar Refractivity
67.5574
Polarizability
25.077864
Polar Surface Area
58.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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