Molecule

ID:121378

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O
Molecular Mass
240.72918
Exact Mass
240.10294085
Charge
0
InChI
InChI=1S/C12H17ClN2O/c1-8(2)5-6-15-12(16)10-7-9(14)3-4-11(10)13/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKey
PZLWOWRYNCBPQJ-UHFFFAOYSA-N
Canonic Smiles
CC(CCNC(=O)c1cc(N)ccc1Cl)C
Isomeric Smiles
c1(C(=O)NCCC(C)C)c(ccc(c1)N)Cl
Calculated Properties
JChem
Acid pKa
13.711959
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.432792
LogD (pH = 7.4)
2.4335887
Log P
2.433599
Molar Refractivity
67.9605
Polarizability
25.38601
Polar Surface Area
55.12
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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