Molecule

ID:123530

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c1-15-4-6-16(7-5-15)12(17)10-8-9(14)2-3-11(10)13/h2-3,8H,4-7,14H2,1H3
InChIKey
RUQJKKUXZHUUOP-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1cc(N)ccc1Cl
Isomeric Smiles
c1(C(=O)N2CCN(CC2)C)c(ccc(c1)N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.44689953
LogD (pH = 7.4)
0.7915652
Log P
0.89347655
Molar Refractivity
70.4851
Polarizability
26.194206
Polar Surface Area
49.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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