Molecule

ID:123612

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)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3
InChIKey
NDEZLXPXQLZUJK-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(N1CCN(CC1)C)c1cc(c(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
19.934122
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5159068
LogD (pH = 7.4)
0.7752459
Log P
0.89347655
Molar Refractivity
70.4851
Polarizability
26.1946
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
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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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