Molecule

ID:124012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c1-9(17)15-4-6-16(7-5-15)12-3-2-10(14)8-11(12)13/h2-3,8H,4-7,14H2,1H3
InChIKey
CJRBZCHOUBZGSS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCN(c2c(cc(cc2)N)Cl)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8052731
LogD (pH = 7.4)
0.9285967
Log P
0.9304223
Molar Refractivity
70.3131
Polarizability
26.027462
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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